Crystallography Open Database

Information card for entry 1551190

Preview

Coordinates	1551190.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetraphenyl phosphonium titanium(IV) tris(diselenocatecholate)
Formula	C66 H52 P2 Se6 Ti
Calculated formula	C66 H52 P2 Se6 Ti
SMILES	c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c12c(cccc1)[Se][Ti]13([Se]2)([Se]c2c(cccc2)[Se]3)[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	25.191 ± 0.003 Å
b	13.8608 ± 0.0013 Å
c	17.8294 ± 0.0018 Å
α	90°
β	114.114 ± 0.01°
γ	90°
Cell volume	5682.2 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.95 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.0604
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	1551190.cif