Crystallography Open Database

Information card for entry 1551189

Preview

Coordinates	1551189.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetraphenyl phosphonium nickel bis(diselenocatecholate)
Formula	C60 H48 Ni P2 Se4
Calculated formula	C60 H48 Ni P2 Se4
SMILES	c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c12c(cccc1)[Se][Ni]1([Se]2)[Se]c2c(cccc2)[Se]1.c1(ccccc1)[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	11.166 ± 0.0014 Å
b	14.8566 ± 0.0019 Å
c	14.9901 ± 0.0019 Å
α	90°
β	94.939 ± 0.002°
γ	90°
Cell volume	2477.5 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.91 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	0.0345
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0556
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	1551189.cif