Information card for entry 4111049

Structure parameters

• Formula: C5 H9 N O6 P2 S
• Calculated formula: C5 H9 N O6 P2 S
• SMILES: P(=O)(O)(O)C(P(=O)(O)[O-])Cc1scc[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: 7.208 ± 0.006 Å
• b: 8.465 ± 0.006 Å
• c: 8.911 ± 0.007 Å
• α: 109.7 ± 0.012°
• β: 106.731 ± 0.012°
• γ: 97.664 ± 0.013°
• Cell volume: 473.9 ± 0.6 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: 0.0368
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No