Information card for entry 1546550

Structure parameters

• Chemical name: 1,4-Bis(4-bromobutoxy)benzene
• Formula: C14 H20 Br2 O2
• Calculated formula: C14 H20 Br2 O2
• SMILES: BrCCCCOc1ccc(OCCCCBr)cc1
• Title of publication: 1,4-Bis(4-bromobutoxy)benzene
• Authors of publication: Maragatham, Gunasekaran; Selvarani, Sivasamy; Rajakumar, Perumal; Lakshmi, Srinivasakannan
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x171004
• a: 9.0845 ± 0.001 Å
• b: 5.3436 ± 0.0005 Å
• c: 15.3509 ± 0.0015 Å
• α: 90°
• β: 95.567 ± 0.004°
• γ: 90°
• Cell volume: 741.68 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes