C4Cl4H24N4O4
This compound is a complex salt typically utilized as a chemical reagent in laboratory synthesis and specialized industrial processes. It serves as a precursor or intermediate in the formation of various coordination complexes and organic derivatives.
CClHNO
Overview
Key Properties
Cross-validated computational properties for C4Cl4H24N4O4, aggregated across 3 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.
5.31 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.
0.291 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C4Cl4H24N4O4, 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. |
|---|---|---|---|---|---|
| Pbcm (No. 57) | orthorhombic | 5.31 | 0.2907 | -5.023 | 1.27 |
| No. 0 | unknown | — | — | — | 0.19 |
| Pbcm (No. 57) | — | — | — | — | — |
Uses
Applications
Where C4Cl4H24N4O4 is used.
Chemical synthesisLaboratory researchPrecursor for coordination chemistry
Reference
Frequently Asked Questions
Common questions about C4Cl4H24N4O4, answered from cross-validated data.
What is C4Cl4H24N4O4?
This compound is a complex salt typically utilized as a chemical reagent in laboratory synthesis and specialized industrial processes. It serves as a precursor or intermediate in the formation of various coordination complexes and organic derivatives.
What is C4Cl4H24N4O4 used for?
C4Cl4H24N4O4 is used in chemical synthesis, laboratory research, and precursor for coordination chemistry.
What is the band gap of C4Cl4H24N4O4?
C4Cl4H24N4O4 has a DFT-computed band gap of 5.31 eV across 3 reported structures.
Is C4Cl4H24N4O4 a metal, semiconductor, or insulator?
With a wide band gap up to 5.31 eV it is an insulator / wide-band-gap material.
Is C4Cl4H24N4O4 thermodynamically stable?
C4Cl4H24N4O4 has a lowest energy above hull of 0.291 eV/atom (above hull).
What is the crystal structure of C4Cl4H24N4O4?
The lowest-energy reported polymorph of C4Cl4H24N4O4 is orthorhombic symmetry, space group Pbcm (No. 57).
What is the density of C4Cl4H24N4O4?
The computed density of the ground-state structure of C4Cl4H24N4O4 is 1.27 g/cm³.
How many polymorphs of C4Cl4H24N4O4 are known?
3 structures of C4Cl4H24N4O4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does C4Cl4H24N4O4 contain?
C4Cl4H24N4O4 contains C, Cl, H, N, and O (5 elements).
Where does the data for C4Cl4H24N4O4 come from?
C4Cl4H24N4O4 data is cross-referenced from materials_project, cod, aflow.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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