Information card for entry 2108278

Structure parameters

• Formula: C12 H12 F N
• Calculated formula: C12 H12 F N
• SMILES: Fc1cc2c([nH]c3c2CCCC3)cc1
• 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: 10.5411 ± 0.0011 Å
• b: 8.1081 ± 0.0008 Å
• c: 21.98 ± 0.002 Å
• α: 90°
• β: 98.61 ± 0.002°
• γ: 90°
• Cell volume: 1857.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes