Crystallography Open Database

Information card for entry 1504070

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Structure parameters

Formula	C42 H40 F6 Mn N4 O6 S2
Calculated formula	C42 H40 F6 Mn N4 O6 S2
SMILES	[Mn]123([N]([C@H]4[C@H]([N]1([C@@H](c1[n]3cccc1)c1cc3c(cc1)cccc3)C)CCCC4)([C@@H](c1[n]2cccc1)c1cc2c(cc1)cccc2)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
Title of publication	Asymmetric epoxidation of olefins with chiral bioinspired manganese complexes.
Authors of publication	Wu, Mei; Wang, Bin; Wang, Shoufeng; Xia, Chungu; Sun, Wei
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	16
Pages of publication	3622 - 3625
a	17.639 ± 0.002 Å
b	16.204 ± 0.002 Å
c	16.203 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4631.2 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.1773
Residual factor for significantly intense reflections	0.098
Weighted residual factors for significantly intense reflections	0.2181
Weighted residual factors for all reflections included in the refinement	0.2385
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504070.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504070.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504070.cif
39349	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504070 via cif-deposit CGI script.	1504070.cif