Information card for entry 1551825

Structure parameters

• Common name: Chlorotrinitromethane
• Chemical name: 'Chlorotrinitromethane'
• Formula: C Cl N3 O6
• Calculated formula: C Cl N3 O6
• SMILES: C(Cl)(N(=O)=O)(N(=O)=O)N(=O)=O
• Title of publication: Chlorotrinitromethane and its exceptionally short carbon-chlorine bond
• Authors of publication: Michael Gobel; Boris H. Tchitchanov; Jane S. Murray; Peter Politzer; Thomas M. Klapotke
• Journal of publication: Nature Chemistry
• Year of publication: 2009
• Journal volume: 1
• Pages of publication: 229 - 235
• a: 10.3347 ± 0.0005 Å
• b: 5.7397 ± 0.0001 Å
• c: 10.3885 ± 0.0002 Å
• α: 90°
• β: 106.53 ± 0.01°
• γ: 90°
• Cell volume: 590.76 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No