Information card for entry 8102598

Structure parameters

• Chemical name: 2-(3-Bromopropyloxy)naphthalene
• Formula: C13 H13 Br O
• Calculated formula: C13 H13 Br O
• SMILES: BrCCCOc1ccc2ccccc2c1
• Title of publication: Crystal structure of 2-(3-bromopropyloxy)naphthalene, C13H13BrO
• Authors of publication: Pu-Zhou Hu; Shao-Bin Miao; Jian-Ge Wang; Bang-Tun Zhao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 1
• Pages of publication: 77
• a: 5.769 ± 0.0007 Å
• b: 13.3296 ± 0.0016 Å
• c: 15.1264 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1163.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No