Crystallography Open Database

Information card for entry 7113420

Preview

Coordinates	7113420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H46 B Fe O2 S3
Calculated formula	C35 H46 B Fe O2 S3
SMILES	[Fe]123([S](C[B](c4ccccc4)(C[S]1C(C)(C)C)C[S]2C(C)(C)C)C(C)(C)C)Oc1c2ccccc2c2ccccc2c1O3
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	10.245 ± 0.0011 Å
b	11.9217 ± 0.0012 Å
c	14.9933 ± 0.0015 Å
α	74.462 ± 0.002°
β	80.159 ± 0.002°
γ	78.808 ± 0.002°
Cell volume	1717 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	7113420.cif
115021	2014-06-02	cif/ Adding structures of 7113420, 7113421, 7113422, 7113423, 7113424, 7113425 via cif-deposit CGI script.	7113420.cif