Information card for entry 7226882

Structure parameters

• Formula: C9 H7 N3 O S
• Calculated formula: C9 H7 N3 O S
• SMILES: s1cccc1C(=O)Nc1nccnc1
• Title of publication: The supramolecular effect of aromaticity on the crystal packing of furan/thiophene carboxamide compounds
• Authors of publication: Rahmani, M.; Salimi, A.; Mohammadzadeh, S.; Sparkes, H. A.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 46
• Pages of publication: 8953
• a: 7.9507 ± 0.0004 Å
• b: 11.7608 ± 0.0005 Å
• c: 10.1981 ± 0.0004 Å
• α: 90°
• β: 110.216 ± 0.005°
• γ: 90°
• Cell volume: 894.85 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No