Crystallography Open Database

Information card for entry 1546820

Preview

Coordinates	1546820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H22 F3 Fe I4 N4 O2
Calculated formula	C38 H22 F3 Fe I4 N4 O2
SMILES	Ic1c(F)c(I)c(F)c(I)c1F.[I-].[Fe]1234(Oc5c(cccc5)C=[N]4c4cccc5c4[n]3ccc5)Oc3c(C=[N]1c1c4[n]2cccc4ccc1)cccc3
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	16.7237 ± 0.0002 Å
b	22.9833 ± 0.0002 Å
c	19.4485 ± 0.0002 Å
α	90°
β	107.484 ± 0.001°
γ	90°
Cell volume	7129.98 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0407
Weighted residual factors for all reflections included in the refinement	0.0452
Goodness-of-fit parameter for all reflections included in the refinement	0.946
Diffraction radiation probe	x-ray
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.	1546820.cif
199935	2017-08-25	cif/ Adding structures of 1546818, 1546819, 1546820 via cif-deposit CGI script.	1546820.cif