Information card for entry 1547428

Structure parameters

• Formula: C11 H12 N4 O2 S
• Calculated formula: C11 H12 N4 O2 S
• SMILES: S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N)cc1
• Title of publication: Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics
• Authors of publication: Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2015
• Journal volume: 12
• Pages of publication: 3735 - 3748
• a: 14.504 ± 0.0002 Å
• b: 8.2162 ± 0.0001 Å
• c: 21.9984 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2621.5 ± 0.07 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No