Crystallography Open Database

Information card for entry 7113422

Preview

Coordinates	7113422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H38 B Co I S3
Calculated formula	C21 H38 B Co I S3
SMILES	[Co]12([S](C[B](C[S]1C(C)(C)C)(C[S]2C(C)(C)C)c1ccccc1)C(C)(C)C)I
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	12.2969 ± 0.0014 Å
b	9.5371 ± 0.0011 Å
c	23.054 ± 0.003 Å
α	90°
β	90.592 ± 0.002°
γ	90°
Cell volume	2703.6 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0575
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7113422.cif
115021	2014-06-02	cif/ Adding structures of 7113420, 7113421, 7113422, 7113423, 7113424, 7113425 via cif-deposit CGI script.	7113422.cif