Crystallography Open Database

Information card for entry 1542893

Preview

Coordinates	1542893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Br2 Cl Fe N4 O6
Calculated formula	C22 H28 Br2 Cl Fe N4 O6
SMILES	Brc1ccc2O[Fe]345(Oc6c(C=[N]5CC[NH]4CC)cc(Br)cc6)[N](=Cc2c1)CC[NH]3CC.Cl(=O)(=O)(=O)[O-]
Title of publication	Dynamic spin interchange in a tridentate Fe(iii) Schiff-base compound
Authors of publication	Vicente, Ana I.; Joseph, Abhinav; Ferreira, Liliana P.; de Deus Carvalho, Maria; Rodrigues, Vítor H. N.; Duttine, Mathieu; Diogo, Hermínio P.; Minas da Piedade, Manuel E.; Calhorda, Maria José; Martinho, Paulo N.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4251
a	11.931 ± 0.003 Å
b	12.17 ± 0.003 Å
c	19.166 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2782.9 ± 1.2 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1583
Residual factor for significantly intense reflections	0.1001
Weighted residual factors for significantly intense reflections	0.2984
Weighted residual factors for all reflections included in the refinement	0.3515
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
185111 (current)	2016-08-07	cif/ Updating files of 1542892, 1542893 Original log message: Adding full bibliography for 1542892--1542893.cif.	1542893.cif
178284	2016-03-18	cif/ Adding structures of 1542892, 1542893 via cif-deposit CGI script.	1542893.cif