Crystallography Open Database

Information card for entry 1567970

Preview

Coordinates	1567970.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[VO(TrPP)]
Chemical name	((5,10,15-triphenyl porphyrinate)-oxovanadium(IV))
Formula	C38 H24 N4 O V
Calculated formula	C38 H24 N4 O V
SMILES	[V]123(=O)n4c5=C(c6[n]2c(=Cc2n3c(C(=c3[n]1c(C(=c4cc5)c1ccccc1)cc3)c1ccccc1)cc2)cc6)c1ccccc1
Title of publication	An exchange coupled <i>meso</i>-<i>meso</i> linked vanadyl porphyrin dimer for quantum information processing.
Authors of publication	Ranieri, Davide; Santanni, Fabio; Privitera, Alberto; Albino, Andrea; Salvadori, Enrico; Chiesa, Mario; Totti, Federico; Sorace, Lorenzo; Sessoli, Roberta
Journal of publication	Chemical science
Year of publication	2022
Journal volume	14
Journal issue	1
Pages of publication	61 - 69
a	18.9568 ± 0.0009 Å
b	8.083 ± 0.0003 Å
c	19.9282 ± 0.0009 Å
α	90°
β	114.25 ± 0.002°
γ	90°
Cell volume	2784.1 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0876
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for significantly intense reflections	0.2182
Weighted residual factors for all reflections included in the refinement	0.2246
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281341 (current)	2023-03-04	cif/ Updating files of 1567970, 1567971, 1567972 Original log message: Adding full bibliography for 1567970--1567972.cif.	1567970.cif
279268	2022-11-15	cif/ Adding structures of 1567970, 1567971, 1567972 via cif-deposit CGI script.	1567970.cif