Information card for entry 1504379

Structure parameters

• Common name: chloroiodomethane
• Chemical name: chloroiodomethane, polymorph III
• Formula: C H2 Cl I
• Calculated formula: C H2 Cl I
• SMILES: ICCl
• Title of publication: Competing patterns of weak directional forces in pressure-frozen CH2ClI and CH2I2.
• Authors of publication: Podsiadło, Marcin; Katrusiak, Andrzej
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 17
• Pages of publication: 5355 - 5362
• a: 6.3026 ± 0.0013 Å
• b: 6.5131 ± 0.0013 Å
• c: 8.6599 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 355.48 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 1290000 kPa
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No