Information card for entry 2108275

Structure parameters

• Formula: C12 H12 F N
• Calculated formula: C12 H12 F N
• SMILES: Fc1c2[nH]c3c(c2ccc1)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: 17.4633 ± 0.0007 Å
• b: 11.1118 ± 0.0007 Å
• c: 9.6718 ± 0.0004 Å
• α: 90°
• β: 91.282 ± 0.003°
• γ: 90°
• Cell volume: 1876.33 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes