Information card for entry 1504380

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: 6.2105 ± 0.0012 Å
• b: 6.3402 ± 0.0013 Å
• c: 8.5189 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 335.44 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 2330000 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: 0.0385
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No