Information card for entry 7245914

Structure parameters

• Formula: C8 H6 N4 O S
• Calculated formula: C8 H6 N4 O S
• SMILES: c1(nccs1)NC(=O)c1cnccn1
• Title of publication: Polymorphism in carboxamide compounds with high-Z′ crystal structures
• Authors of publication: Tavakoli-Quchani, Fatemeh; Salimi, Alireza; Notash, Behrouz; Samie, Ali; Garrison, Jered C.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 299 - 308
• a: 19.421 ± 0.004 Å
• b: 11.05 ± 0.002 Å
• c: 8.1836 ± 0.0016 Å
• α: 90°
• β: 101.58 ± 0.03°
• γ: 90°
• Cell volume: 1720.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.2322
• Residual factor for significantly intense reflections: 0.1225
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No