Crystallography Open Database

Information card for entry 4132584

Preview

Coordinates	4132584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H64 Co I2 N
Calculated formula	C47 H64 Co I2 N
SMILES	I[Co]1234(I)(C#[N]c5c(cccc5c5c(C(C)C)cc(cc5C(C)C)C(C)C)c5c(cc(C(C)C)cc5C(C)C)C(C)C)[c]5(C)[c]2([c]4([c]1(C)[c]35C)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	23.0483 ± 0.0013 Å
b	14.029 ± 0.0009 Å
c	27.3737 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	8851.1 ± 1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
242530 (current)	2019-11-26	cif/ Adding structures of 4132582, 4132583, 4132584, 4132585, 4132586 via cif-deposit CGI script.	4132584.cif