Information card for entry 2237052

Structure parameters

• Chemical name: 1,4-Dichloro-2,3-bis(chloromethyl)butane
• Formula: C6 H10 Cl4
• Calculated formula: C6 H10 Cl4
• SMILES: ClCC(C(CCl)CCl)CCl
• Title of publication: 1,4-Dichloro-2,3-bis(chloromethyl)butane
• Authors of publication: Cordes, David B.; Aitken, Kati M.; Aitken, R. Alan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3495
• a: 8.998 ± 0.003 Å
• b: 8.4 ± 0.003 Å
• c: 24.643 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1862.6 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes