Information card for entry 4111050

Structure parameters

• Formula: C5 H16 N2 O10 P2
• Calculated formula: C5 H16 N2 O10 P2
• SMILES: P(=O)([O-])(O)C(P(=O)([O-])O)(O)Cn1[nH+]ccc1.[OH3+].O.O
• Title of publication: Solid-State NMR, Crystallographic, and Computational Investigation of Bisphosphonates and Farnesyl Diphosphate Synthase-Bisphosphonate Complexes
• Authors of publication: Junhong Mao; Sujoy Mukherjee; Yong Zhang; Rong Cao; John M. Sanders; Yongcheng Song; Yonghui Zhang; Gary A. Meints; Yi Gui Gao; Dushyant Mukkamala; Michael P. Hudock; Eric Oldfield
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14485 - 14497
• a: 6.834 ± 0.01 Å
• b: 9.597 ± 0.014 Å
• c: 10.538 ± 0.015 Å
• α: 114.94 ± 0.02°
• β: 94.45 ± 0.02°
• γ: 98 ± 0.02°
• Cell volume: 613.4 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No