Information card for entry 4111052

Structure parameters

• Formula: C4 H9 N3 O7 P2
• Calculated formula: C4 H9 N3 O7 P2
• SMILES: P(=O)(O)(O)C(P(=O)([O-])O)(O)Cn1nc[nH+]c1
• 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: 7.524 ± 0.003 Å
• b: 13.975 ± 0.005 Å
• c: 9.437 ± 0.004 Å
• α: 90°
• β: 103.647 ± 0.007°
• γ: 90°
• Cell volume: 964.3 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No