Information card for entry 7217925

Structure parameters

• Common name: Creatine formic acid solvate
• Formula: C5 H11 N3 O4
• Calculated formula: C5 H11 N3 O4
• SMILES: [O-]C(=O)CN(C(=[NH2+])N)C.OC=O
• Title of publication: Structure and stability of two polymorphs of creatine and its monohydrate
• Authors of publication: Arlin, Jean-Baptiste; Bhardwaj, Rajni M.; Johnston, Andrea; Miller, Gary J.; Bardin, Julie; MacDougall, Fiona; Fernandes, Philippe; Shankland, Kenneth; David, William I. F.; Florence, Alastair J.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 8197
• a: 17.4929 ± 0.0014 Å
• b: 4.7791 ± 0.0004 Å
• c: 10.1101 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 845.21 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7215664
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No