Crystallography Open Database

Information card for entry 1546818

Preview

Coordinates	1546818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H22 F3 Fe I4 N5 O2
Calculated formula	C37 H22 F3 Fe I4 N5 O2
SMILES	Ic1c(F)c(I)c(F)c(I)c1F.[I-].[Fe]1234(Oc5ccccc5C=[N]1c1c5[n]3cccc5ccc1)[N](c1c3[n]4ccc[n+]3ccc1)=Cc1c(O2)cccc1
Title of publication	Photoinduced reversible spin-state switching of an Fe <sup>III</sup> complex assisted by a halogen-bonded supramolecular network
Authors of publication	Jeon, Ie-Rang; Mathonière, Corine; Clérac, Rodolphe; Rouzières, Mathieu; Jeannin, Olivier; Trzop, Elzbieta; Collet, Eric; Fourmigué, Marc
Journal of publication	Chemical Communications
Year of publication	2017
Journal volume	53
Journal issue	74
Pages of publication	10283 - 10286
a	8.447 ± 0.003 Å
b	11.738 ± 0.005 Å
c	19.66 ± 0.006 Å
α	90°
β	107.207 ± 0.012°
γ	90°
Cell volume	1862.1 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1241
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546818.cif
199935	2017-08-25	cif/ Adding structures of 1546818, 1546819, 1546820 via cif-deposit CGI script.	1546818.cif