Crystallography Open Database

Information card for entry 1551192

Preview

Coordinates	1551192.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetraphenyl phosphonium nickel bis(dithiocatecholate)
Formula	C60 H48 Ni P2 S4
Calculated formula	C60 H48 Ni P2 S4
SMILES	c1c(cccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Ni]12(Sc3c(cccc3)S1)Sc1c(cccc1)S2.c1c(cccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Metal-Ligand Covalency Enables Room Temperature Molecular Qubit Candidates
Authors of publication	Fataftah, Majed S.; Krzyaniak, Matthew D.; Vlaisavljevich, Bess; Wasielewski, Michael R.; Zadrozny, Joseph; Freedman, Danna
Journal of publication	Chemical Science
Year of publication	2019
a	11.1212 ± 0.0006 Å
b	14.6404 ± 0.0008 Å
c	14.8691 ± 0.0008 Å
α	90°
β	95.168 ± 0.003°
γ	90°
Cell volume	2411.1 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.95 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
215644 (current)	2019-06-01	cif/ Adding structures of 1551187, 1551188, 1551189, 1551190, 1551191, 1551192, 1551193 via cif-deposit CGI script.	1551192.cif