Crystallography Open Database

Information card for entry 4085709

Preview

Coordinates	4085709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H36 Co P3
Calculated formula	C23 H36 Co P3
SMILES	[Co]123([P](CC[CH]1=[CH]2C3)(c1ccccc1)c1ccccc1)([P](C)(C)C)[P](C)(C)C
Title of publication	Cobalt-Promoted Tandem C(sp2)‒H Activation and C‒C Coupling of Vinyldiphenylphosphine: σ- vs π-Coordination Modes within Cyclometalation
Authors of publication	Beck, Robert; Flörke, Ulrich; Klein, Hans-Friedrich
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	8
Pages of publication	1454
a	9.7918 ± 0.0006 Å
b	9.9316 ± 0.0006 Å
c	14.068 ± 0.0008 Å
α	86.998 ± 0.001°
β	80.104 ± 0.001°
γ	64.476 ± 0.001°
Cell volume	1215.84 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4085709.cif
138303	2015-06-05	cif/ Updating files of 4085707, 4085708, 4085709 Original log message: Adding full bibliography for 4085707--4085709.cif.	4085709.cif
136334	2015-05-13	cif/ Adding structures of 4085707, 4085708, 4085709 via cif-deposit CGI script.	4085709.cif