Crystallography Open Database

Information card for entry 7042761

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Coordinates	7042761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H46 Cu F6 N2 O P3
Calculated formula	C59 H46 Cu F6 N2 O P3
SMILES	c1cc2ccccc2cc1c1[n]2c(ccc1)c1cccc[n]1[Cu]12[P](c2cccc3C(c4cccc(c4Oc23)[P]1(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	The effects of introducing sterically demanding aryl substituents in [Cu(N^N)(P^P)]+ complexes
Authors of publication	Housecroft, Catherine E.; Constable, Edwin C.; Brunner, Fabian; Häussinger, Daniel; Graber, Stefan; Prescimone, Alessandro; Baumgartner, Yann
Journal of publication	Dalton Trans.
Year of publication	2017
a	11.4374 ± 0.0008 Å
b	13.166 ± 0.0009 Å
c	16.8565 ± 0.0012 Å
α	90°
β	98.647 ± 0.003°
γ	90°
Cell volume	2509.5 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for all reflections	0.1121
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	0.7142
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
195738 (current)	2017-04-25	cif/ Adding structures of 7042761, 7042762, 7042763, 7042764, 7042765 via cif-deposit CGI script.	7042761.cif