Information card for entry 7207163

Structure parameters

• Common name: Sulfamerazine-1,4-dioxane (1:1)
• Chemical name: Sulfamerazine-1,4-dioxane (1:1)
• Formula: C15 H20 N4 O4 S
• Calculated formula: C15 H20 N4 O4 S
• SMILES: S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(cc1)N.O1CCOCC1
• Title of publication: The solvates of sulfamerazine: structural, thermochemical, and desolvation studies
• Authors of publication: Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 691
• a: 11.511 ± 0.002 Å
• b: 12.436 ± 0.003 Å
• c: 12.095 ± 0.002 Å
• α: 90°
• β: 102.05 ± 0.03°
• γ: 90°
• Cell volume: 1693.3 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No