Information card for entry 2227296

Structure parameters

• Common name: creatinine dimethyl sulfoxide monosolvate
• Chemical name: 2-Amino-1-methyl-1<i>H</i>-imidazol-4(5<i>H</i>)-one dimethyl sulfoxide monosolvate
• Formula: C6 H13 N3 O2 S
• Calculated formula: C6 H13 N3 O2 S
• SMILES: N1=C(N(CC1=O)C)N.O=S(C)C
• Title of publication: 2-Amino-1-methyl-1<i>H</i>-imidazol-4(5<i>H</i>)-one dimethyl sulfoxide monosolvate
• Authors of publication: Tutughamiarso, Maya; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2714
• a: 5.8997 ± 0.001 Å
• b: 7.3018 ± 0.0013 Å
• c: 11.276 ± 0.002 Å
• α: 75.861 ± 0.018°
• β: 83.763 ± 0.016°
• γ: 79.694 ± 0.013°
• Cell volume: 462.36 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes