Crystallography Open Database

Information card for entry 1540750

Preview

Coordinates	1540750.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Bu4N)2[Fe(C3S5)2]
Formula	C38 H72 Fe N2 S10
Calculated formula	C38 H72 Fe N2 S10
SMILES	[Fe]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
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	8.573 ± 0.0005 Å
b	32.0602 ± 0.0017 Å
c	17.6411 ± 0.0009 Å
α	90°
β	98.509 ± 0.003°
γ	90°
Cell volume	4795.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.03 K
Number of distinct elements	5
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	0.0451
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
171864 (current)	2016-01-01	cif/ Adding structures of 1540748, 1540749, 1540750 via cif-deposit CGI script.	1540750.cif