Crystallography Open Database

Information card for entry 1561102

Preview

Coordinates	1561102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H45 N4 O8.5 Ti0.5
Calculated formula	C56 H45 N4 O8.5 Ti0.5
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	9.4036 ± 0.0014 Å
b	10.8957 ± 0.0013 Å
c	22.319 ± 0.003 Å
α	90°
β	90.524 ± 0.013°
γ	90°
Cell volume	2286.7 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1054
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1724
Weighted residual factors for all reflections included in the refinement	0.2071
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1561102.cif
263097	2021-03-18	cif/ Adding structures of 1561101, 1561102, 1561103 via cif-deposit CGI script.	1561102.cif