Crystallography Open Database

Information card for entry 1553080

Preview

Coordinates	1553080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H82 Br2 Co N4 O4
Calculated formula	C56 H82 Br2 Co N4 O4
SMILES	c12ccc(cc1C(N1CCN3C(=O)c4c(O[Co]13(O2)C#Cc1ccccc1)ccc(c4)Br)=O)Br.CCCC[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
Title of publication	Efficient C-H Bond Activations <i>via</i> O<sub>2</sub> Cleavage by a Dianionic Cobalt(II) Complex.
Authors of publication	Nguyen, Andy I.; Hadt, Ryan G.; Solomon, Edward I.; Tilley, T. Don
Journal of publication	Chemical science
Year of publication	2014
Journal volume	5
Journal issue	7
Pages of publication	2874 - 2878
a	10.4432 ± 0.0007 Å
b	13.5068 ± 0.0008 Å
c	39.638 ± 0.002 Å
α	90°
β	95.944 ± 0.004°
γ	90°
Cell volume	5561 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1246
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.2019
Weighted residual factors for all reflections included in the refinement	0.2241
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	mokα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
233271 (current)	2019-11-23	cif/ Adding structures of 1553077, 1553078, 1553079, 1553080 via cif-deposit CGI script.	1553080.cif