Crystallography Open Database

Information card for entry 1567972

Preview

Coordinates	1567972.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[VO(TrPP)]2(C7H8)3
Chemical name	((m2-5,5',10,10',15,15'-triphenyl-20,20'-bisporphyrinato)-di-oxovanadium(iv)) toluene tris-solvate
Formula	C97 H46 N8 O2 V2
Calculated formula	C97 H46 N8 O2 V2
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	29.2955 ± 0.0012 Å
b	11.3883 ± 0.0005 Å
c	22.5512 ± 0.0009 Å
α	90°
β	96.942 ± 0.002°
γ	90°
Cell volume	7468.5 ± 0.5 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	0.0665
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.1655
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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.	1567972.cif
279268	2022-11-15	cif/ Adding structures of 1567970, 1567971, 1567972 via cif-deposit CGI script.	1567972.cif