Information card for entry 2205395

Structure parameters

• Common name: 1,4-bis(bromoacetoxy)butane
• Chemical name: butane-1,4-diyl bis(bromoacetate)
• Formula: C8 H12 Br2 O4
• Calculated formula: C8 H12 Br2 O4
• SMILES: BrCC(=O)OCCCCOC(=O)CBr
• Title of publication: Butane-1,4-diyl bis(bromoacetate)
• Authors of publication: Martínez-Palau, Meritxell; Puiggalí, Jordi; Solans, Xavier; Urpí, Lourdes
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1028 - o1031
• a: 8.048 ± 0.003 Å
• b: 10.039 ± 0.002 Å
• c: 7.298 ± 0.002 Å
• α: 90°
• β: 100.58 ± 0.03°
• γ: 90°
• Cell volume: 579.6 ± 0.3 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: 0.1739
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes