Information card for entry 7055616

Structure parameters

• Formula: C16 H30 N4 O16 P4 S2
• Calculated formula: C16 H30 N4 O16 P4 S2
• SMILES: Cc1sc([nH+]c1)NCc1ccc(CNc2[nH+]cc(C)s2)cc1.O=P(O)(O)[O-].OP(=O)(O)O.[O-]P(=O)(O)O.OP(=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: 8.0722 ± 0.0008 Å
• b: 19.8911 ± 0.0019 Å
• c: 9.3871 ± 0.0009 Å
• α: 90°
• β: 98.293 ± 0.004°
• γ: 90°
• Cell volume: 1491.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No