Information card for entry 8107216

Structure parameters

• Formula: C13 H9 Cl2 N3 O2
• Calculated formula: C13 H9 Cl2 N3 O2
• SMILES: Clc1ncccc1C(=O)NC(=O)Nc1c(Cl)cccc1
• Title of publication: The crystal structure of 2-chloro-N-((2-chlorophenyl)carbamoyl)nicotinamide, C13H9Cl2N3O2
• Authors of publication: Zhu, Jian-Liang; Liu, Xing-Hai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 5
• Pages of publication: 787 - 788
• a: 7.918 ± 0.002 Å
• b: 12.766 ± 0.003 Å
• c: 13.767 ± 0.004 Å
• α: 90°
• β: 103.413 ± 0.009°
• γ: 90°
• Cell volume: 1353.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No