Crystallography Open Database

Information card for entry 1504616

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Structure parameters

Formula	C16 H24 F6 Mn N4 O6 S2
Calculated formula	C16 H24 F6 Mn N4 O6 S2
SMILES	[Mn]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]4ccccc4C[N]41CC[N]3(CC[N]2(CC4)C)C
Title of publication	Efficient and selective peracetic Acid epoxidation catalyzed by a robust manganese catalyst.
Authors of publication	Garcia-Bosch, Isaac; Company, Anna; Fontrodona, Xavier; Ribas, Xavi; Costas, Miquel
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	11
Pages of publication	2095 - 2098
a	16.45 ± 0.02 Å
b	9.598 ± 0.012 Å
c	17.57 ± 0.02 Å
α	90°
β	117.585 ± 0.018°
γ	90°
Cell volume	2459 ± 5 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1981
Weighted residual factors for all reflections included in the refinement	0.2224
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
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.	1504616.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.	1504616.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504616.cif
42228	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504616 via cif-deposit CGI script.	1504616.cif