Information card for entry 7226410

Structure parameters

• Formula: C15 H13 N3 O S
• Calculated formula: C15 H13 N3 O S
• SMILES: s1c(C)cnc1NC(=O)Nc1cccc2c1cccc2
• Title of publication: Conformational adjustments over synthons of urea and thiourea based assemblies
• Authors of publication: Phukan, Nithi; Baruah, Jubaraj B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 40
• Pages of publication: 7753
• a: 8.079 ± 0.005 Å
• b: 9.344 ± 0.006 Å
• c: 9.702 ± 0.006 Å
• α: 100.825 ± 0.013°
• β: 94.448 ± 0.013°
• γ: 105.221 ± 0.012°
• Cell volume: 687.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No