Information card for entry 1504350

Structure parameters

• Common name: 1,1-dichloroethane
• Chemical name: 1,1-dichloroethane
• Formula: C2 H4 Cl2
• Calculated formula: C2 H4 Cl2
• SMILES: C(C)(Cl)Cl
• Title of publication: 1,1-Dichloroethane: a molecular crystal structure without van der Waals contacts?
• Authors of publication: Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 4
• Pages of publication: 1184 - 1188
• a: 7.5572 ± 0.0009 Å
• b: 9.1829 ± 0.0018 Å
• c: 5.713 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 396.5 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 590000 kPa
• Number of distinct elements: 3
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No