Information card for entry 2108270

Structure parameters

• Formula: C12 H12 Br N
• Calculated formula: C12 H12 Br N
• SMILES: Brc1cc2[nH]c3c(c2cc1)CCCC3
• Title of publication: Similarities and differences in the crystal packing of halogen-substituted indole derivatives
• Authors of publication: Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• a: 10.1791 ± 0.0018 Å
• b: 8.7625 ± 0.0015 Å
• c: 22.946 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2046.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes