Information card for entry 4512759

Structure parameters

• Formula: C7 H6 Cl N O2
• Calculated formula: C7 H6 Cl N O2
• SMILES: Clc1nc(C)cc(c1)C(=O)O
• Title of publication: Halogen Bonded Three-Dimensional Uranyl‒Organic Compounds with Unprecedented Halogen‒Halogen Interactions and Structure Diversity upon Variation of Halogen Substitution
• Authors of publication: Mei, Lei; Wang, Cong-zhi; Wang, Lin; Zhao, Yu-liang; Chai, Zhi-fang; Shi, Wei-qun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1395
• a: 7.2279 ± 0.0018 Å
• b: 7.615 ± 0.003 Å
• c: 13.593 ± 0.003 Å
• α: 90°
• β: 91.58 ± 0.02°
• γ: 90°
• Cell volume: 747.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1247
• Residual factor for significantly intense reflections: 0.1018
• Weighted residual factors for significantly intense reflections: 0.2877
• Weighted residual factors for all reflections included in the refinement: 0.3295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No