Crystallography Open Database

Information card for entry 7062157

Preview

Coordinates	7062157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H46 Cu F3 N2 O3 P2 S
Calculated formula	C59 H46 Cu F3 N2 O3 P2 S
SMILES	[Cu]([P](N1c2ccccc2C=Cc2ccccc12)(c1ccccc1)c1ccccc1)([P](N1c2ccccc2C=Cc2ccccc12)(c1ccccc1)c1ccccc1)OS(=O)(=O)C(F)(F)F.c1ccccc1
Title of publication	Developing bulky P-alkene ligands: stabilization of copper complexes with 14 valence electrons
Authors of publication	Grasruck, Alexander; Parla, Giorgio; Heineman, Frank W.; Langer, Jens; Herrera, Alberto; Frieß, Sybille; Schmid, Günter; Dorta, Romano
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	5
Pages of publication	2307 - 2323
a	19.0744 ± 0.0006 Å
b	10.2424 ± 0.0003 Å
c	25.3779 ± 0.0009 Å
α	90°
β	93.17 ± 0.002°
γ	90°
Cell volume	4950.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
281514 (current)	2023-03-04	cif/ Updating files of 7062150, 7062151, 7062152, 7062153, 7062154, 7062155, 7062156, 7062157, 7062158 Original log message: Adding full bibliography for 7062150--7062158.cif.	7062157.cif
279811	2022-12-09	cif/ Adding structures of 7062150, 7062151, 7062152, 7062153, 7062154, 7062155, 7062156, 7062157, 7062158 via cif-deposit CGI script.	7062157.cif