Crystallography Open Database

Information card for entry 7062155

Preview

Coordinates	7062155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 N3 P
Calculated formula	C42 H30 N3 P
SMILES	P(N1c2ccccc2C=Cc2ccccc12)(N1c2ccccc2C=Cc2ccccc12)N1c2ccccc2C=Cc2ccccc12
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	8.8016 ± 0.0006 Å
b	18.1414 ± 0.0013 Å
c	19.4268 ± 0.0014 Å
α	90°
β	98.1385 ± 0.0013°
γ	90°
Cell volume	3070.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0453
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	7062155.cif
279811	2022-12-09	cif/ Adding structures of 7062150, 7062151, 7062152, 7062153, 7062154, 7062155, 7062156, 7062157, 7062158 via cif-deposit CGI script.	7062155.cif