Crystallography Open Database

Information card for entry 4517514

Preview

Coordinates	4517514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H60 Br3 Co O P4 Zn
Calculated formula	C58 H60 Br3 Co O P4 Zn
Title of publication	Mechanism of Cobalt-Catalyzed Heterodimerization of Acrylates and 1,3-Dienes. A Potential Role of Cationic Cobalt(I) Intermediates
Authors of publication	Gray, Montgomery; Hines, Michael T.; Parsutkar, Mahesh M.; Wahlstrom, A. J.; Brunelli, Nicholas A.; RajanBabu, T. V.
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	7
Pages of publication	4337 - 4348
a	14.1589 ± 0.0009 Å
b	17.0352 ± 0.001 Å
c	24.3773 ± 0.0014 Å
α	90°
β	100.025 ± 0.003°
γ	90°
Cell volume	5790 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
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	0.0537
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
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
257007 (current)	2020-10-04	cif/ Updating files of 4517513, 4517514 Original log message: Adding full bibliography for 4517513--4517514.cif.	4517514.cif
250044	2020-04-04	cif/ Updating files of 4517513, 4517514 Original log message: Adding full bibliography for 4517513--4517514.cif.	4517514.cif
249616	2020-03-24	cif/ Adding structures of 4517514 via cif-deposit CGI script.	4517514.cif