Information card for entry 4111051

Structure parameters

• Formula: C4 H7 N O6 P2 S2
• Calculated formula: C4 H7 N O6 P2 S2
• SMILES: P(=O)([O-])(O)C(P(=O)(O)O)Sc1scc[nH+]1
• 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: 7.325 ± 0.002 Å
• b: 7.766 ± 0.003 Å
• c: 8.972 ± 0.003 Å
• α: 68.24 ± 0.005°
• β: 85.371 ± 0.005°
• γ: 82.608 ± 0.005°
• Cell volume: 469.8 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No