Information card for entry 2014575

Structure parameters

• Common name: 1,4-bis(chloroacetoxy)butane
• Chemical name: Butane-1,4-diyl bis(chloroacetate)
• Formula: C8 H12 Cl2 O4
• Calculated formula: C8 H12 Cl2 O4
• SMILES: ClCC(=O)OCCCCOC(=O)CCl
• Title of publication: Butane-1,4-diyl bis(chloroacetate)
• Authors of publication: Urpí, Lourdes; Martínez-Palau, Meritxell; Font-Bardia, Mercè; Puiggalí, Jordi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o847 - o849
• a: 7.9765 ± 0.0016 Å
• b: 9.8921 ± 0.0014 Å
• c: 7.22 ± 0.002 Å
• α: 90°
• β: 102.22 ± 0.02°
• γ: 90°
• Cell volume: 556.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes