Crystallography Open Database

Information card for entry 1569268

Preview

Coordinates	1569268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 Fe I2 N5 O7
Calculated formula	C32 H20 Fe I2 N4 O2
SMILES	Ic1cc2C=[N]3[Fe]45(Oc2cc1)(Oc1c(C=[N]5c2cccc5ccc[n]4c25)cc(I)cc1)[n]1cccc2cccc3c12
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	12.0082 ± 0.0003 Å
b	12.4839 ± 0.0003 Å
c	12.9087 ± 0.0002 Å
α	80.4846 ± 0.0018°
β	69.833 ± 0.0019°
γ	69.77 ± 0.002°
Cell volume	1702.1 ± 0.07 Å³
Cell temperature	300 ± 0.5 K
Ambient diffraction temperature	300 ± 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	0.0706
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1673
Weighted residual factors for all reflections included in the refinement	0.1902
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	1569268.cif
284135	2023-06-02	cif/ Adding structures of 1569262, 1569263, 1569264, 1569265, 1569266, 1569267, 1569268, 1569269, 1569270, 1569271 via cif-deposit CGI script.	1569268.cif