Information card for entry 1546629

Structure parameters

• Chemical name: Cystosinium tartarate monohydrate
• Formula: C12 H18 N6 O9
• Calculated formula: C12 H18 N6 O9
• SMILES: c1(=O)[nH+]c(cc[nH]1)N.c1(=O)[nH+]c(cc[nH]1)N.C(=O)([C@@H]([C@H](C(=O)[O-])O)O)[O-].O
• Title of publication: Hydrogen-bonding patterns in bis(cytosinium) tartarate monohydrate
• Authors of publication: Jaikumar, P.; Sundar, T. V.; Sharmila, N.; Balakrishnan, T.; Ramamurthi, K.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: x170448
• a: 7.6932 ± 0.0008 Å
• b: 10.1152 ± 0.0008 Å
• c: 20.9336 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1629 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes