Crystallography Open Database

Information card for entry 1553078

Preview

Coordinates	1553078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H92 Br2 Co N5 O5
Calculated formula	C54 H92 Br2 Co N5 O5
SMILES	c12ccc(cc1C(=O)N1CCN3C(=O)c4cc(ccc4O[Co]13(CC#N)O2)Br)Br.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.C1CCCO1
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	10.7544 ± 0.0007 Å
b	28.8912 ± 0.0018 Å
c	18.3199 ± 0.0011 Å
α	90°
β	97.037 ± 0.001°
γ	90°
Cell volume	5649.3 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1103
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1756
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
233271 (current)	2019-11-23	cif/ Adding structures of 1553077, 1553078, 1553079, 1553080 via cif-deposit CGI script.	1553078.cif