Information card for entry 7226405

Structure parameters

• Formula: C15 H13 N3 S2
• Calculated formula: C15 H13 N3 S2
• SMILES: S=C(Nc1sc(C)cn1)Nc1c2c(ccc1)cccc2
• 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: 10.5847 ± 0.0006 Å
• b: 8.8751 ± 0.0005 Å
• c: 16.2063 ± 0.0009 Å
• α: 90°
• β: 106.21 ± 0.006°
• γ: 90°
• Cell volume: 1461.9 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0757
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No