Crystallography Open Database

Information card for entry 1518155

Preview

Coordinates	1518155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 B2 Cr F8 N5 O2
Calculated formula	C21 H20 B2 Cr F8 N5 O2
SMILES	[Cr]1234([F]B(F)(F)F)OC(=O)c5[n]3c(C[N]1(Cc1[n]2cccc1)Cc1[n]4cccc1)ccc5.[B](F)(F)(F)[F-].N#CC
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	9.683 ± 0.004 Å
b	22.83 ± 0.008 Å
c	11.317 ± 0.004 Å
α	90°
β	104.712 ± 0.004°
γ	90°
Cell volume	2419.7 ± 1.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0732
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
176729 (current)	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.	1518155.cif
130954	2015-02-04	cif/ Updating files of 1518154, 1518155 Original log message: Adding full bibliography for 1518154--1518155.cif.	1518155.cif
126129	2014-11-01	cif/ Adding structures of 1518154, 1518155 via cif-deposit CGI script.	1518155.cif