Information card for entry 1568420

Structure parameters

• Formula: C13 H10 Cl2 N2 O
• Calculated formula: C13 H10 Cl2 N2 O
• Title of publication: An atomistic mechanism for elasto-plastic bending in molecular crystals.
• Authors of publication: Bhattacharya, Biswajit; Michalchuk, Adam A. L.; Silbernagl, Dorothee; Yasuda, Nobuhiro; Feiler, Torvid; Sturm, Heinz; Emmerling, Franziska
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3441 - 3450
• a: 14.3805 ± 0.0011 Å
• b: 4.2807 ± 0.0003 Å
• c: 20.0178 ± 0.0016 Å
• α: 90°
• β: 101.319 ± 0.003°
• γ: 90°
• Cell volume: 1208.3 ± 0.16 ų
• Cell temperature: 100.91 K
• Ambient diffraction temperature: 100.91 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No