Crystallography Open Database

Information card for entry 7710554

Preview

Coordinates	7710554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H72 Br2 Co2 P4
Calculated formula	C68 H72 Br2 Co2 P4
SMILES	[Br]1[Co]2([Br][Co]31[P]1(CC[P]43[C@@H](CC[C@H]4c3ccccc3)c3ccccc3)[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)[P]1(CC[P]32[C@@H](CC[C@H]3c2ccccc2)c2ccccc2)[C@@H](CC[C@H]1c1ccccc1)c1ccccc1
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	21.2718 ± 0.0009 Å
b	21.2718 ± 0.0009 Å
c	52.873 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	23924.5 ± 1.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0982
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.1638
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	7710554.cif