Crystallography Open Database

Information card for entry 4079538

Preview

Coordinates	4079538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 Cl Co N4
Calculated formula	C42 H48 Cl Co N4
SMILES	[Co](Cl)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C
Title of publication	Intramolecular C(sp3)‒H Bond Activation Reactions of Low-Valent Cobalt Complexes with Coordination Unsaturation
Authors of publication	Mo, Zhenbo; Chen, Dake; Leng, Xuebin; Deng, Liang
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	20
Pages of publication	7040
a	10.737 ± 0.0008 Å
b	13.1719 ± 0.0009 Å
c	14.168 ± 0.001 Å
α	90°
β	102.222 ± 0.002°
γ	90°
Cell volume	1958.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.113
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
178684 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/95.	4079538.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079538.cif
72472	2013-01-21	cif/ Adding structures of 4079538, 4079539, 4079540, 4079541, 4079542, 4079543, 4079544 via cif-deposit CGI script.	4079538.cif