Crystallography Open Database

Information card for entry 4125870

Preview

Coordinates	4125870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Co I2 N3 O2
Calculated formula	C14 H16 Co I2 N3 O
SMILES	I[Co]12345([n]6c(c7[n]5[nH]cc7)cccc6)[cH]5[cH]4[cH]3[cH]2[cH]15.[I-].OC
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	13.0049 ± 0.0005 Å
b	11.7607 ± 0.0005 Å
c	11.634 ± 0.0005 Å
α	90°
β	99.373 ± 0.002°
γ	90°
Cell volume	1755.63 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0172
Residual factor for significantly intense reflections	0.016
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0597
Goodness-of-fit parameter for all reflections included in the refinement	0.876
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.	4125870.cif
194330	2017-03-18	cif/ Adding structures of 4125870 via cif-deposit CGI script.	4125870.cif