Crystallography Open Database

Information card for entry 4079541

Preview

Coordinates	4079541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 Co N4
Calculated formula	C42 H46 Co N4
SMILES	C12N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C[Co]1=2=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C1)C)C)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	8.5981 ± 0.0003 Å
b	26.6843 ± 0.0011 Å
c	15.936 ± 0.0006 Å
α	90°
β	101.174 ± 0.001°
γ	90°
Cell volume	3587 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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