Information card for entry 1504349

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: 7.8716 ± 0.0016 Å
• b: 9.404 ± 0.002 Å
• c: 5.8862 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 435.72 ± 0.15 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 100 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: 0.0474
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No