Information card for entry 7215663

Structure parameters

• Common name: Creatine form II
• Formula: C4 H9 N3 O2
• Calculated formula: C4 H9 N3 O2
• SMILES: [O-]C(=O)CN(C(=[NH2+])N)C
• 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: 9.845 ± 0.0003 Å
• b: 5.8373 ± 0.0002 Å
• c: 11.6698 ± 0.0003 Å
• α: 90°
• β: 105.723 ± 0.002°
• γ: 90°
• Cell volume: 645.55 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Goodness-of-fit parameter for all reflections: 3.538
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No