Crystallography Open Database

Information card for entry 1540748

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Structure parameters

Common name	[(18-crown-6)K]2[Fe(C3S5)2]
Formula	C42 H72 Fe K2 O15 S10
Calculated formula	C42 H72 Fe K2 O15 S10
SMILES	[Fe]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[O]1CCCC1.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
Title of publication	A flexible iron(ii) complex in which zero-field splitting is resistant to structural variation
Authors of publication	Zadrozny, Joseph M.; Greer, Samuel M.; Hill, Stephen; Freedman, Danna E.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	416
a	9.666 ± 0.0004 Å
b	17.7362 ± 0.0008 Å
c	17.9259 ± 0.0007 Å
α	90°
β	104.302 ± 0.002°
γ	90°
Cell volume	2977.9 ± 0.2 Å³
Cell temperature	100.08 K
Ambient diffraction temperature	100.08 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540748.cif
171864	2016-01-01	cif/ Adding structures of 1540748, 1540749, 1540750 via cif-deposit CGI script.	1540748.cif