Information card for entry 4512193

Structure parameters

• Formula: C9 H6 Br2 O
• Calculated formula: C9 H6 Br2 O
• SMILES: C1(C(=O)c2c(C1)cccc2)(Br)Br
• Title of publication: Characterization of Interactions Involving Bromine in 2,2-Dibromo-2,3-dihydroinden-1-one via Experimental Charge Density Analysis
• Authors of publication: Pavan, Mysore Srinivas; Pal, Rumpa; Nagarajan, K.; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5477
• a: 14.1567 ± 0.0004 Å
• b: 7.4304 ± 0.0002 Å
• c: 8.4823 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 892.25 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No