Crystallography Open Database

Information card for entry 1561103

Preview

Coordinates	1561103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H44 N4 O9 V
Calculated formula	C56 H44 N4 O9 V
Title of publication	Broad-band spectroscopy of a vanadyl porphyrin: a model electronuclear spin qudit
Authors of publication	Gimeno, Ignacio; Urtizberea, Ainhoa; Román-Roche, Juan; Zueco, David; Camón, Agustín; Alonso, Pablo J.; Roubeau, Olivier; Luis, Fernando
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	15
Pages of publication	5621 - 5630
a	9.3937 ± 0.0006 Å
b	10.8559 ± 0.0006 Å
c	22.317 ± 0.002 Å
α	90°
β	93.508 ± 0.008°
γ	90°
Cell volume	2271.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.121
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.2274
Weighted residual factors for all reflections included in the refinement	0.2496
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
265929 (current)	2021-06-05	cif/ Updating files of 1561101, 1561102, 1561103 Original log message: Adding full bibliography for 1561101--1561103.cif.	1561103.cif
263097	2021-03-18	cif/ Adding structures of 1561101, 1561102, 1561103 via cif-deposit CGI script.	1561103.cif