Crystallography Open Database

Information card for entry 4125871

Preview

Coordinates	4125871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Co N3
Calculated formula	C16 H14 Co N3
SMILES	[Co]12345([N](=Nc6[n]1cccc6)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
Title of publication	Multielectron Transfer at Cobalt: Influence of the Phenylazopyridine Ligand.
Authors of publication	Waldie, Kate M.; Ramakrishnan, Srinivasan; Kim, Sung-Kwan; Maclaren, Jana K.; Chidsey, Christopher E. D.; Waymouth, Robert M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	12
Pages of publication	4540 - 4550
a	9.4249 ± 0.0003 Å
b	15.6731 ± 0.0007 Å
c	10.087 ± 0.0005 Å
α	90°
β	116.533 ± 0.002°
γ	90°
Cell volume	1333.09 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0495
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
194848 (current)	2017-04-04	cif/ Updating files of 4125870, 4125871, 4125872 Original log message: Adding full bibliography for 4125870--4125872.cif.	4125871.cif
194331	2017-03-18	cif/ Adding structures of 4125871 via cif-deposit CGI script.	4125871.cif