Crystallography Open Database

Information card for entry 1572436

Preview

Coordinates	1572436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 Co F12 N2 O P4
Calculated formula	C42 H38 Co F12 N2 O P4
SMILES	[Co]123[N](=CC=[N]3c3c([P]1(c1ccccc1)c1ccccc1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1CCCC1
Title of publication	Hydrogen atom abstraction as a synthetic route to a square planar Co<sup>II</sup> complex with a redox-active tetradentate PNNP ligand.
Authors of publication	Miller, Justin D.; Walsh, Mitchell M.; Lee, Kyounghoon; Moore, Curtis E.; Thomas, Christine M.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	37
Pages of publication	15311 - 15320
a	15.4595 ± 0.0004 Å
b	14.3076 ± 0.0004 Å
c	18.6069 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4115.6 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.035
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
295170 (current)	2024-10-06	cif/ Updating files of 1572433, 1572434, 1572435, 1572436, 1572437, 1572438, 1572439 Original log message: Adding full bibliography for 1572433--1572439.cif.	1572436.cif
294300	2024-08-31	cif/ Adding structures of 1572433, 1572434, 1572435, 1572436, 1572437, 1572438, 1572439 via cif-deposit CGI script.	1572436.cif