Crystallography Open Database

Information card for entry 1545637

Preview

Coordinates	1545637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H26 F3 Fe I2 N4 O6 S
Calculated formula	C35 H26 F3 Fe I2 N4 O6 S
SMILES	Ic1cc2c(O[Fe]345(Oc6c(C=[N]3c3c7[n]4cccc7ccc3)cc(I)cc6)[n]3c4c([N]5=C2)cccc4ccc3)cc1.S(=O)(=O)([O-])C(F)(F)F.C(O)C
Title of publication	Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
Authors of publication	Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	5
Pages of publication	3949
a	11.5003 ± 0.0002 Å
b	13.1342 ± 0.0003 Å
c	13.5498 ± 0.001 Å
α	71.652 ± 0.005°
β	87.488 ± 0.006°
γ	68.858 ± 0.005°
Cell volume	1806.23 ± 0.17 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0957
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.2191
Weighted residual factors for all reflections included in the refinement	0.2653
Goodness-of-fit parameter for all reflections included in the refinement	1.208
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196335 (current)	2017-05-06	cif/ Updating files of 1545631, 1545632, 1545633, 1545634, 1545635, 1545636, 1545637, 1545638, 1545639, 1545640, 1545641 Original log message: Adding full bibliography for 1545631--1545641.cif.	1545637.cif
194462	2017-03-24	cif/ Adding structures of 1545631, 1545632, 1545633, 1545634, 1545635, 1545636, 1545637, 1545638, 1545639, 1545640, 1545641 via cif-deposit CGI script.	1545637.cif