Crystallography Open Database

Information card for entry 1551188

Preview

Coordinates	1551188.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetraphenyl phosphonium titanium tis(diselenocatecholate)
Formula	C66 H52 P2 Se6 V
Calculated formula	C66 H52 P2 Se6 V
SMILES	c12c(cccc1)[Se][V]13([Se]c4c(cccc4)[Se]1)([Se]2)[Se]c1c(cccc1)[Se]3.c1c(cccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.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	25.121 ± 0.003 Å
b	13.7709 ± 0.0016 Å
c	17.8697 ± 0.0019 Å
α	90°
β	113.957 ± 0.006°
γ	90°
Cell volume	5649.3 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0566
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1551188.cif