Information card for entry 2108263

Structure parameters

• Formula: C13 H14 Br N
• Calculated formula: C13 H14 Br N
• SMILES: Brc1cc2[nH]c3c(c2cc1)CCCCC3
• 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: 23.769 ± 0.004 Å
• b: 11.2921 ± 0.0019 Å
• c: 8.2022 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2201.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.368
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes