Crystallography Open Database

Information card for entry 7710549

Preview

Coordinates	7710549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H43 Cl Co N3
Calculated formula	C33 H43 Cl Co N3
SMILES	[Co]12(Cl)[N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Activator-free single-component Co(i)-catalysts for regio- and enantioselective heterodimerization and hydroacylation reactions of 1,3-dienes. New reduction procedures for synthesis of [L]Co(i)-complexes and comparison to in situ generated catalysts
Authors of publication	Parsutkar, Mahesh M.; Moore, Curtis E.; RajanBabu, T. V.
Journal of publication	Dalton Transactions
Year of publication	2022
a	8.7386 ± 0.0006 Å
b	22.8891 ± 0.0016 Å
c	15.5231 ± 0.0011 Å
α	90°
β	101.295 ± 0.002°
γ	90°
Cell volume	3044.8 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
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
276207 (current)	2022-06-24	cif/ Adding structures of 7710548, 7710549, 7710550, 7710551, 7710552, 7710553, 7710554, 7710555 via cif-deposit CGI script.	7710549.cif