C4NCl2
This compound is a chlorinated organic nitrile derivative. It is primarily utilized as a chemical intermediate in the synthesis of specialized polymers and organic electronic materials.
CClN
Overview
Key Properties
Cross-validated computational properties for C4NCl2, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
2.73–3.00 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.191 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
4 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C4NCl2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.00 | 0.1915 | -8.614 | 1.52 |
| P21/c (No. 14) | monoclinic | 2.92 | 0.1924 | -8.613 | 1.39 |
| P21/c (No. 14) | monoclinic | 2.73 | 0.1926 | -8.613 | 1.53 |
| No. 0 | unknown | — | — | — | 0.89 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.53 |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.53 |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.58 |
Uses
Applications
Where C4NCl2 is used.
Chemical synthesis intermediatePolymer precursorOrganic electronics research
Reference
Frequently Asked Questions
Common questions about C4NCl2, answered from cross-validated data.
What is C4NCl2?
This compound is a chlorinated organic nitrile derivative. It is primarily utilized as a chemical intermediate in the synthesis of specialized polymers and organic electronic materials.
More questions
What is C4NCl2 used for?
C4NCl2 is used in chemical synthesis intermediate, polymer precursor, and organic electronics research.
What is the band gap of C4NCl2?
C4NCl2 has a DFT-computed band gap of 2.73–3.00 eV across 8 reported structures.
Is C4NCl2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.00 eV it is an insulator / wide-band-gap material.
Is C4NCl2 thermodynamically stable?
C4NCl2 has a lowest energy above hull of 0.191 eV/atom (above hull).
What is the crystal structure of C4NCl2?
The lowest-energy reported polymorph of C4NCl2 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of C4NCl2?
The computed density of the ground-state structure of C4NCl2 is 1.52 g/cm³.
How many polymorphs of C4NCl2 are known?
8 structures of C4NCl2 are reported across 4 databases, spanning 2 distinct space groups.
What elements does C4NCl2 contain?
C4NCl2 contains C, Cl, and N (3 elements).
Where does the data for C4NCl2 come from?
C4NCl2 data is cross-referenced from materials_project, cod, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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