Information card for entry 4104081

Structure parameters

• Formula: C36 H39 N2 O7 P S2
• Calculated formula: C36 H39 N2 O7 P S2
• SMILES: C(=O)(c1ccc(cc1)OC)N=P(c1ccccc1)(c1ccccc1)c1ccccc1SSC[C@@H](C(=O)OC)NC(=O)C.C(=O)(C)OCC
• Title of publication: An Unexpected Bis-ligation of S-Nitrosothiols
• Authors of publication: Jiming Zhang; Hua Wang; Ming Xian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3854 - 3855
• a: 10.4365 ± 0.0007 Å
• b: 17.1594 ± 0.0012 Å
• c: 20.0884 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3597.5 ± 0.4 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No