Information card for entry 2241872

Structure parameters

• Common name: 6-Bromoindanone
• Chemical name: 6-Bromoindan-1-one
• Formula: C9 H7 Br O
• Calculated formula: C9 H7 Br O
• SMILES: Brc1ccc2CCC(=O)c2c1
• Title of publication: Crystal structures of 6-chloroindan-1-one and 6-bromoindan-1-one exhibit different intermolecular packing interactions
• Authors of publication: Caruso, Alessio; Blair, Benjamin; Tanski, Joseph M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1536 - 1540
• a: 6.489 ± 0.002 Å
• b: 17.101 ± 0.006 Å
• c: 7.224 ± 0.003 Å
• α: 90°
• β: 102.964 ± 0.005°
• γ: 90°
• Cell volume: 781.2 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes