Information card for entry 2019440

Structure parameters

• Common name: Bis(adeninium) zoldronate hexahydrate
• Chemical name: Bis(6-amino-7<i>H</i>-purin-1-ium) hydrogen [1-hydroxy-2-(1<i>H</i>-imidazol-3-ium-1-yl)-1-phosphonatoethyl]phosphonate hexahydrate
• Formula: C15 H28 N12 O11 P2
• Calculated formula: C15 H32 N12 O13 P2
• Title of publication: Tetra- and hexahydrates of bis(adeninium) zoledronate
• Authors of publication: Sridhar, Balasubramanian; Ravikumar, Krishnan; Varghese, Babu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 67 - 74
• a: 7.2742 ± 0.0006 Å
• b: 10.7987 ± 0.0009 Å
• c: 17.6202 ± 0.0015 Å
• α: 102.38 ± 0.001°
• β: 94.254 ± 0.001°
• γ: 93.223 ± 0.001°
• Cell volume: 1344.49 ± 0.19 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: 0.0663
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No