Information card for entry 7217999

Structure parameters

• Chemical name: Melamine DMSO solvate
• Formula: C5 H12 N6 O S
• Calculated formula: C5 H12 N6 O S
• SMILES: n1c(nc(nc1N)N)N.S(=O)(C)C
• Title of publication: The influence of hydrogen bonding on the planar arrangement of melamine in crystal structures of its solvates, cocrystals and salts
• Authors of publication: Vella-Zarb, Liana; Braga, Dario; Guy Orpen, A.; Baisch, Ulrich
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 8147
• a: 7.4296 ± 0.0006 Å
• b: 12.3333 ± 0.0011 Å
• c: 11.9384 ± 0.0011 Å
• α: 90°
• β: 114.07 ± 0.006°
• γ: 90°
• Cell volume: 998.81 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216830
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No