Information card for entry 7055613

Structure parameters

• Formula: C16 H18 N4 S2
• Calculated formula: C16 H18 N4 S2
• SMILES: Cc1cnc(s1)NCc1ccc(CNc2ncc(C)s2)cc1
• Title of publication: Solvent and anion facilitated conformational changes in benzylamine substituted thiazolamine
• Authors of publication: Phukan, Nithi; Baruah, Jubaraj B.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 8
• Pages of publication: 6899
• a: 13.4747 ± 0.0014 Å
• b: 9.6657 ± 0.001 Å
• c: 13.4889 ± 0.0014 Å
• α: 90°
• β: 105.678 ± 0.008°
• γ: 90°
• Cell volume: 1691.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1328
• 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