Information card for entry 7207168

Structure parameters

• Common name: Sulfamerazine-3-Picoline(1:1)
• Chemical name: Sulfamerazine-3-Picoline(1:1)
• Formula: C17 H19 N5 O2 S
• Calculated formula: C17 H19 N5 O2 S
• SMILES: S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(cc1)N.c1(cccnc1)C
• 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: 7.8319 ± 0.0016 Å
• b: 8.1117 ± 0.0016 Å
• c: 15.358 ± 0.003 Å
• α: 76.47 ± 0.03°
• β: 77.04 ± 0.03°
• γ: 73.54 ± 0.03°
• Cell volume: 896.6 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No