Crystallography Open Database

Information card for entry 4132585

Preview

Coordinates	4132585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H75 Co K N O
Calculated formula	C51 H75 Co K N O
SMILES	[CoH]1234([c]5([c]2([c]1([c]3([c]45C)C)C)C)C)[C]1[K]([O](CC)CC)[N]#1c1c(c2c(C(C)C)cc(cc2C(C)C)C(C)C)cccc1c1c(cc(cc1C(C)C)C(C)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	11.1895 ± 0.0006 Å
b	42.067 ± 0.003 Å
c	10.8206 ± 0.0006 Å
α	90°
β	108.693 ± 0.003°
γ	90°
Cell volume	4824.7 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.136
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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.	4132585.cif