Crystallography Open Database

Information card for entry 1557223

Preview

Coordinates	1557223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.6 H49 Br2 Cl2 Cu F6 N2 O1.9 P3
Calculated formula	C52 H40 Br2 Cl2 Cu F6 N2 O P3
SMILES	Brc1c2c3[n]([Cu]4([P](c5ccccc5)(c5c6Oc7c([P]4(c4ccccc4)c4ccccc4)cccc7C(c6ccc5)(C)C)c4ccccc4)[n]4c3c(c(Br)cc4)cc2)cc1.[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	Heteroleptic [Cu(P^P)(N^N)][PF6] Compounds with Isomeric Dibromo-1,10-Phenanthroline Ligands
Authors of publication	Nohara, Isaak; Keller, Aramis; Tarassenko, Nikolai; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.
Journal of publication	Inorganics
Year of publication	2020
Journal volume	8
Journal issue	1
Pages of publication	4
a	10.93 ± 0.0004 Å
b	14.2927 ± 0.0006 Å
c	19.2894 ± 0.0008 Å
α	70.366 ± 0.003°
β	86.491 ± 0.003°
γ	73.206 ± 0.003°
Cell volume	2715 ± 0.2 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0904
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.2317
Weighted residual factors for all reflections included in the refinement	0.2384
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34143 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
247847 (current)	2020-02-05	cif/ Adding structures of 1557223 via cif-deposit CGI script.	1557223.cif