Information card for entry 1101071

Structure parameters

• Common name: Creatine monohydrate
• Formula: C4 H11 N3 O3
• Calculated formula: C4 H11 N3 O3
• SMILES: C(=[NH2+])(N)N(C)CC(=O)[O-].O
• Title of publication: Single-crystal neutron refinement of creatine monohydrate at 20 K and 123 K
• Authors of publication: Frampton, Christopher S.; Wilson, Chick C.; Shankland, Norman; Florence, Alastair J.
• Journal of publication: Journal of the Chemical Society, Faraday Transactions
• Year of publication: 1997
• Journal volume: 93
• Journal issue: 10
• Pages of publication: 1875 - 1879
• a: 12.489 ± 0.007 Å
• b: 4.987 ± 0.001 Å
• c: 12.075 ± 0.006 Å
• α: 90°
• β: 108.86 ± 0.03°
• γ: 90°
• Cell volume: 711.686 ų
• Ambient diffraction temperature: 123 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No