Crystallography Open Database

Information card for entry 1572433

Preview

Coordinates	1572433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H46 Co F6 N2 O2 P3
Calculated formula	C46 H46 Co F6 N2 O2 P3
SMILES	[Co]123([P](c4c([N]2=CC=[N]3c2c([P]1(c1ccccc1)c1ccccc1)cccc2)cccc4)(c1ccccc1)c1ccccc1)[O]1CCCC1.[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	10.8969 ± 0.0004 Å
b	13.5727 ± 0.0005 Å
c	14.1536 ± 0.0006 Å
α	90°
β	96.74 ± 0.002°
γ	90°
Cell volume	2078.86 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1572433.cif
294300	2024-08-31	cif/ Adding structures of 1572433, 1572434, 1572435, 1572436, 1572437, 1572438, 1572439 via cif-deposit CGI script.	1572433.cif