Information card for entry 7245913

Structure parameters

• Formula: C8 H6 N4 O S
• Calculated formula: C8 H6 N4 O S
• SMILES: s1ccnc1NC(=O)c1nccnc1
• 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: 9.8771 ± 0.0005 Å
• b: 5.1276 ± 0.0002 Å
• c: 17.5128 ± 0.0011 Å
• α: 90°
• β: 101.776 ± 0.005°
• γ: 90°
• Cell volume: 868.28 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No