Information card for entry 7231908

Structure parameters

• Common name: ROY
• Chemical name: 5-methyl-2-[(2-nitrophenyl)-amino]-3-thiophenecarbonitrile
• Formula: C12 H9 N3 O2 S
• Calculated formula: C12 H9 N3 O2 S
• Title of publication: Accuracy and reproducibility in crystal structure prediction: the curious case of ROY
• Authors of publication: Nyman, Jonas; Yu, Lian; Reutzel-Edens, Susan M.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 2080
• a: 3.8517 ± 0.0002 Å
• b: 18.458 ± 0.002 Å
• c: 16.3545 ± 0.0012 Å
• α: 90°
• β: 92.481 ± 0.003°
• γ: 90°
• Cell volume: 1161.63 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No