Crystallography Open Database

Information card for entry 1556622

Preview

Coordinates	1556622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H41 Cu F6 N O P3 S
Calculated formula	C45 H41 Cu F6 N O P3 S
SMILES	CC([S]1Cc2[n](cccc2)[Cu]21[P](c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1[P]2(c1ccccc1)c1ccccc1)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Softening the Donor-Set: From [Cu(P^P)(N^N)][PF6] to [Cu(P^P)(N^S)][PF6]
Authors of publication	Nohara, I.; Prescimone, A.; Housecroft, C.E.; Constable, E.C.
Journal of publication	Inorganics
Year of publication	2019
Journal volume	7
Pages of publication	11
a	14.0474 ± 0.0011 Å
b	17.4236 ± 0.0014 Å
c	18.3028 ± 0.0013 Å
α	90°
β	109.786 ± 0.002°
γ	90°
Cell volume	4215.3 ± 0.6 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	8
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	0.0762
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for all reflections	0.1728
Weighted residual factors for significantly intense reflections	0.1724
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	0.9944
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
245259 (current)	2019-12-17	cif/ Adding structures of 1556622 via cif-deposit CGI script.	1556622.cif