Information card for entry 2108267

Structure parameters

• Formula: C13 H14 Cl N
• Calculated formula: C13 H14 Cl N
• SMILES: Clc1ccc2[nH]c3c(c2c1)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: 9.8035 ± 0.0005 Å
• b: 22.7092 ± 0.0012 Å
• c: 9.9786 ± 0.0006 Å
• α: 90°
• β: 101.405 ± 0.002°
• γ: 90°
• Cell volume: 2177.7 ± 0.2 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: 0.0574
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes