Crystallography Open Database

Information card for entry 7040268

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Structure parameters

Chemical name	SCO221
Formula	C18 H21 B2 F8 Fe N7 S3
Calculated formula	C18 H21 B2 F8 Fe N7 S3
SMILES	[Fe]12345[n]6c(scc6)C=[N]1CCN(CC[N]3=Cc1scc[n]21)CC[N]5=Cc1scc[n]41.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
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	16.356 ± 0.002 Å
b	9.0081 ± 0.001 Å
c	17.826 ± 0.002 Å
α	90°
β	95.41 ± 0.007°
γ	90°
Cell volume	2614.7 ± 0.5 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.1701
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7040268.cif
187124	2016-10-08	cif/ Updating files of 7040268, 7040269, 7040270, 7040271 Original log message: Adding full bibliography for 7040268--7040271.cif.	7040268.cif
185740	2016-08-11	cif/ Adding structures of 7040268, 7040269, 7040270, 7040271 via cif-deposit CGI script.	7040268.cif