Information card for entry 1547986

Structure parameters

• Formula: C104 H148 Mo2 N8 O17 S
• Calculated formula: C104 H148 Mo2 N8 O17 S
• SMILES: [Mo]1234(OS(=O)(=O)O[Mo]56([O]3O2)([O]4O5)(=O)OO6)(=O)OO1.O(CC)CC.O=CN(C)C.O=CN(C)C.[N+]1(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C@H](c2ccccc2)[C@H](N(C=1N1CCN(CC1)C1=[N+](Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C@H](c2ccccc2)[C@H](N1Cc1cc(C(C)(C)C)cc(c1)C(C)(C)C)c1ccccc1)Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1
• Title of publication: Bisguanidinium dinuclear oxodiperoxomolybdosulfate ion pair-catalyzed enantioselective sulfoxidation
• Authors of publication: Lili Zong; Chao Wang; Adhitya Mangala Putra Moeljadi; Xinyi Ye; Rakesh Ganguly; Yongxin Li; Hajime Hirao; Choon-Hong Tan
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 13455
• a: 9.9398 ± 0.0008 Å
• b: 30.471 ± 0.003 Å
• c: 17.5604 ± 0.0015 Å
• α: 90°
• β: 97.837 ± 0.003°
• γ: 90°
• Cell volume: 5268.9 ± 0.8 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No