Information card for entry 2018004

Structure parameters

• Common name: Cytosinium zoledronate trihydrate
• Chemical name: 4-amino-2-oxo- 2,3-dihydropyrimidin-1-ium 1-hydroxy-2-(1<i>H</i>,3<i>H</i>-imidazol-3-ium-1-yl)ethylidenediphosphonate trihydrate
• Formula: C9 H21 N5 O11 P2
• Calculated formula: C9 H21 N5 O11 P2
• SMILES: P(=O)([O-])(O)C(P(=O)([O-])O)(O)Cn1c[nH+]cc1.O=c1[nH+]ccc([nH]1)N.O.O.O
• Title of publication: Multiple hydrogen bonds in cytosinium zoledronate trihydrate
• Authors of publication: Sridhar, Balasubramanian; Ravikumar, Krishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o115 - o119
• a: 6.7292 ± 0.0016 Å
• b: 6.8032 ± 0.0016 Å
• c: 19.193 ± 0.005 Å
• α: 89.875 ± 0.004°
• β: 86.747 ± 0.005°
• γ: 84.726 ± 0.004°
• Cell volume: 873.5 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes