Information card for entry 1544308

Structure parameters

• Common name: Creatinium-4-methylbenzenesulfonate
• Chemical name: {Amino[(carboxymethyl)(methyl)amino]methylidene}azanium 4-methylbenzenesulfonate
• Formula: C11 H17 N3 O5 S
• Calculated formula: C11 H17 N3 O5 S
• Title of publication: Creatinium 4-methylbenzenesulfonate
• Authors of publication: Thayanithi, V.; Kumar, P. Praveen; Gunasekaran, B.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161622
• a: 7.1432 ± 0.0002 Å
• b: 13.35 ± 0.0005 Å
• c: 29.4794 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2811.21 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes