Information card for entry 4512760

Structure parameters

• Formula: C6 H3 Cl2 N O2
• Calculated formula: C6 H3 Cl2 N O2
• SMILES: Clc1c(c(Cl)cnc1)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: 10.8457 ± 0.0004 Å
• b: 10.4334 ± 0.0003 Å
• c: 14.6939 ± 0.0004 Å
• α: 90°
• β: 112.159 ± 0.004°
• γ: 90°
• Cell volume: 1539.92 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No