Crystallography Open Database

Information card for entry 1551191

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Structure parameters

Chemical name	tetraphenyl phosphonium copper bis(diselenocatecholate)
Formula	C60 H48 Cu P2 Se4
Calculated formula	C60 H48 Cu P2 Se4
SMILES	c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c12ccccc2[Se][Cu]2([Se]1)[Se]c1c(cccc1)[Se]2.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	11.1972 ± 0.0009 Å
b	15.0275 ± 0.0012 Å
c	15.2359 ± 0.0012 Å
α	90°
β	94.517 ± 0.002°
γ	90°
Cell volume	2555.7 ± 0.4 Å³
Cell temperature	250.04 K
Ambient diffraction temperature	250.04 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	0.0398
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551191.cif
215644	2019-06-01	cif/ Adding structures of 1551187, 1551188, 1551189, 1551190, 1551191, 1551192, 1551193 via cif-deposit CGI script.	1551191.cif