Crystallography Open Database

Information card for entry 4132583

Preview

Coordinates	4132583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H85 Co K N O
Calculated formula	C65 H85 Co K N O
SMILES	[Co]123456([C]7(=[N](c8c(cccc8c8c(cc(cc8C(C)C)C(C)C)C(C)C)c8c(C(C)C)cc(cc8C(C)C)C(C)C)[K]7[O](CC)CC)[C]1(c1ccccc1)=[CH]4c1ccccc1)[c]1([c]6([c]2([c]3([c]51C)C)C)C)C
Title of publication	A Highly-Reduced Cobalt Terminal Carbyne: Divergent Metal- and α-Carbon-Centered Reactivity.
Authors of publication	Mokhtarzadeh, Charles C.; Moore, Curtis E.; Rheingold, Arnold L.; Figueroa, Joshua S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	26
Pages of publication	8100 - 8104
a	11.4478 ± 0.0006 Å
b	12.1071 ± 0.0007 Å
c	21.3849 ± 0.0012 Å
α	82.679 ± 0.003°
β	86.994 ± 0.003°
γ	81.566 ± 0.003°
Cell volume	2906.3 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1134
Residual factor for significantly intense reflections	0.0904
Weighted residual factors for significantly intense reflections	0.2228
Weighted residual factors for all reflections included in the refinement	0.2386
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242530 (current)	2019-11-26	cif/ Adding structures of 4132582, 4132583, 4132584, 4132585, 4132586 via cif-deposit CGI script.	4132583.cif