Crystallography Open Database

Information card for entry 1518154

Preview

Coordinates	1518154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22.5 B Cl Cr F4 N4.5 O3
Calculated formula	C22 H17 B Cl Cr F4 N4.5 O3
Title of publication	Formation and characterization of a reactive chromium(v)‒oxo complex: mechanistic insight into hydrogen-atom transfer reactions
Authors of publication	Kotani, Hiroaki; Kaida, Suzue; Ishizuka, Tomoya; Sakaguchi, Miyuki; Ogura, Takashi; Shiota, Yoshihito; Yoshizawa, Kazunari; Kojima, Takahiko
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	2
Pages of publication	945
a	14.5572 ± 0.0008 Å
b	13.9044 ± 0.0008 Å
c	24.0822 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4874.5 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1518154.cif
130954	2015-02-04	cif/ Updating files of 1518154, 1518155 Original log message: Adding full bibliography for 1518154--1518155.cif.	1518154.cif
126129	2014-11-01	cif/ Adding structures of 1518154, 1518155 via cif-deposit CGI script.	1518154.cif