Crystallography Open Database

Information card for entry 1513428

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Structure parameters

Formula	C26 H30 F6 Mn N6 O6 S2
Calculated formula	C26 H30 F6 Mn N6 O6 S2
SMILES	[Mn]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]4c5ccccc5n(c4C[N]41[C@@H](CCC4)C[N]2(Cc1[n]3c2c(n1C)cccc2)C)C
Title of publication	Efficient benzylic and aliphatic C-h oxidation with selectivity for methylenic sites catalyzed by a bioinspired manganese complex.
Authors of publication	Shen, Duyi; Miao, Chengxia; Wang, Shoufeng; Xia, Chungu; Sun, Wei
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1108 - 1111
a	8.5432 ± 0.0002 Å
b	16.2125 ± 0.0004 Å
c	11.468 ± 0.0005 Å
α	90°
β	90.352 ± 0.002°
γ	90°
Cell volume	1588.36 ± 0.09 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513428.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.	1513428.cif
104548	2014-03-11	cif/ Adding structures of 1513428 via cif-deposit CGI script.	1513428.cif