Information card for entry 7055615

Structure parameters

• Formula: C16 H20 N6 O6 S2
• Calculated formula: C16 H20 N6 O6 S2
• SMILES: Cc1c[nH+]c(NCc2ccc(CNc3[nH+]cc(C)s3)cc2)s1.N(=O)(=O)[O-].N(=O)(=O)[O-]
• 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: 7.0178 ± 0.0017 Å
• b: 16.125 ± 0.004 Å
• c: 9.208 ± 0.002 Å
• α: 90°
• β: 104.814 ± 0.015°
• γ: 90°
• Cell volume: 1007.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0906
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No