CClF
chlorofluorocarbene
Chlorofluorocarbene is a highly reactive chemical intermediate containing a divalent carbon atom bonded to both a chlorine and a fluorine atom. It is primarily utilized in organic synthesis as a reagent for introducing the chlorofluoromethylene group into various molecular structures.
Key Properties
Cross-validated computational properties for CClF, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for CClF, 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. |
|---|---|---|---|---|---|
| Fdd2 (No. 43) | orthorhombic | 5.71 | 0.0190 | -6.717 | 1.84 |
| P1 (No. 1) | triclinic | 5.66 | 0.0341 | -6.702 | 1.63 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 4.90 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 2.63 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 2.98 |
| P-6m2 (No. 187) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 4.20 |
| P1 (No. 1) | Triclinic | — | — | — | 2.14 |
| Pc (No. 7) | Monoclinic | — | — | — | 2.61 |
Applications
Where CClF is used.
Frequently Asked Questions
Common questions about CClF, answered from cross-validated data.
What is CClF?
Chlorofluorocarbene is a highly reactive chemical intermediate containing a divalent carbon atom bonded to both a chlorine and a fluorine atom. It is primarily utilized in organic synthesis as a reagent for introducing the chlorofluoromethylene group into various molecular structures.
What is CClF used for?
What is the band gap of CClF?
Is CClF a metal, semiconductor, or insulator?
Is CClF thermodynamically stable?
What is the crystal structure of CClF?
What is the density of CClF?
How many polymorphs of CClF are known?
What elements does CClF contain?
Where does the data for CClF come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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