Crystallography Open Database

Information card for entry 1547986

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547986.cif
203075	2017-11-10	cif/ Adding structures of 1547986 via cif-deposit CGI script.	1547986.cif