Crystallography Open Database

Information card for entry 7113423

Preview

Coordinates	7113423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H38 B I Mn S3
Calculated formula	C21 H38 B I Mn S3
SMILES	[Mn]12(I)[S](C[B](c3ccccc3)(C[S]1C(C)(C)C)C[S]2C(C)(C)C)C(C)(C)C
Title of publication	Five-coordinate MII-semiquinonate (M = Fe, Mn, Co) complexes: reactivity models of the catechol dioxygenases
Authors of publication	Peng Wang; Glenn P. A. Yap; Charles G. Riordan
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5871
a	10.215 ± 0.003 Å
b	14.928 ± 0.004 Å
c	35.622 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	5432 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
180248 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113423.cif
115021	2014-06-02	cif/ Adding structures of 7113420, 7113421, 7113422, 7113423, 7113424, 7113425 via cif-deposit CGI script.	7113423.cif