Crystallography Open Database

Information card for entry 1569267

Preview

Coordinates	1569267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 Fe I2 N5 O7
Calculated formula	C34 H28 Fe I2 N5 O7
SMILES	Ic1cc2C=[N]3[Fe]45(Oc2cc1)(Oc1c(C=[N]5c2cccc5ccc[n]4c25)cc(I)cc1)[n]1cccc2cccc3c12.O=N(=O)[O-].OC.OC
Title of publication	Bidirectional photoswitchability in an iron(iii) spin crossover complex: symmetry-breaking and solvent effects.
Authors of publication	Díaz-Torres, Raúl; Chastanet, Guillaume; Collet, Eric; Trzop, Elzbieta; Harding, Phimphaka; Harding, David J.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	26
Pages of publication	7185 - 7191
a	11.929 ± 0.0005 Å
b	12.4586 ± 0.0004 Å
c	12.8272 ± 0.0005 Å
α	80.346 ± 0.003°
β	69.77 ± 0.003°
γ	69.483 ± 0.003°
Cell volume	1672.95 ± 0.12 Å³
Cell temperature	240 ± 0.5 K
Ambient diffraction temperature	240 ± 0.5 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.2064
Weighted residual factors for all reflections included in the refinement	0.2108
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286056 (current)	2023-09-05	cif/ Updating files of 1569262, 1569263, 1569264, 1569265, 1569266, 1569267, 1569268, 1569269, 1569270, 1569271 Original log message: Adding full bibliography for 1569262--1569271.cif.	1569267.cif
284135	2023-06-02	cif/ Adding structures of 1569262, 1569263, 1569264, 1569265, 1569266, 1569267, 1569268, 1569269, 1569270, 1569271 via cif-deposit CGI script.	1569267.cif