Crystallography Open Database

Information card for entry 7242861

Preview

Coordinates	7242861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 Br Fe N3 O6
Calculated formula	C24 H17 Br Fe N3 O6
SMILES	Brc1cc2C=[N]3[Fe]45(Oc2cc1)(OC(=O)c1[n]5c(ccc1)C(=O)O4)[n]1cccc2cccc3c12.OC
Title of publication	Interplay of halogen and hydrogen bonding in a series of heteroleptic iron(iii) complexes
Authors of publication	Díaz-Torres, Raúl; Echeverría, Jorge; Loveday, Oliver; Harding, Phimphaka; Harding, David J.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	22
Pages of publication	4069 - 4076
a	12.2056 ± 0.0001 Å
b	9.3067 ± 0.0001 Å
c	18.8067 ± 0.0002 Å
α	90°
β	94.801 ± 0.001°
γ	90°
Cell volume	2128.83 ± 0.04 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
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	0.0489
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
267114 (current)	2021-07-05	cif/ Updating files of 7242858, 7242859, 7242860, 7242861 Original log message: Adding full bibliography for 7242858--7242861.cif.	7242861.cif
265232	2021-05-15	cif/ Adding structures of 7242858, 7242859, 7242860, 7242861 via cif-deposit CGI script.	7242861.cif