Crystallography Open Database

Information card for entry 7040271

Preview

Coordinates	7040271.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1[SbF6]2
Formula	C18 H21 F12 Fe N7 S3 Sb2
Calculated formula	C18 H21 F12 Fe N7 S3 Sb2
SMILES	[Sb](F)(F)(F)(F)(F)[F-].[Sb](F)(F)(F)(F)([F-])F.[Fe]12345[n]6c(scc6)C=[N]1CCN(CC[N]3=Cc1scc[n]21)CC[N]5=Cc1scc[n]41
Title of publication	Thiazolylimines as novel ligand-systems for spin-crossover centred near room temperature.
Authors of publication	Struch, N.; Wagner, N.; Schnakenburg, G.; Weisbarth, R.; Klos, S.; Beck, J.; Lützen, A
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	36
Pages of publication	14023 - 14029
a	10.0709 ± 0.0009 Å
b	10.0709 ± 0.0009 Å
c	49.888 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	4381.9 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.017
Residual factor for significantly intense reflections	0.0168
Weighted residual factors for significantly intense reflections	0.0381
Weighted residual factors for all reflections included in the refinement	0.0382
Goodness-of-fit parameter for all reflections included in the refinement	1.192
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
187124 (current)	2016-10-08	cif/ Updating files of 7040268, 7040269, 7040270, 7040271 Original log message: Adding full bibliography for 7040268--7040271.cif.	7040271.cif
185740	2016-08-11	cif/ Adding structures of 7040268, 7040269, 7040270, 7040271 via cif-deposit CGI script.	7040271.cif