Crystallography Open Database

Information card for entry 1563755

Preview

Coordinates	1563755.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	diiron(II) helicate of ditopic thiazole-triazole ligand
Chemical name	Iron(II) helicate of 1,3-Bis(4-isobutyl-5-(thiazol-4-yl)-4H-1,2,4-triazol-3-yl)benzene
Formula	C72 H74 B4 F16 Fe2 N24 S6
Calculated formula	C72 H74 B4 F16 Fe2 N24 S6
Title of publication	Correlations between ligand field ΔO, spin crossover T1/2 and redox potential Epa in a family of five dinuclear helicates
Authors of publication	Singh, Sandhya; Brooker, Sally
Journal of publication	Chemical Science
Year of publication	2021
a	13.1754 ± 0.0004 Å
b	25.7678 ± 0.0007 Å
c	29.1091 ± 0.0009 Å
α	90°
β	94.743 ± 0.003°
γ	90°
Cell volume	9848.7 ± 0.5 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0953
Residual factor for significantly intense reflections	0.0914
Weighted residual factors for significantly intense reflections	0.2552
Weighted residual factors for all reflections included in the refinement	0.2612
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
266758 (current)	2021-06-29	cif/ Adding structures of 1563751, 1563752, 1563753, 1563754, 1563755, 1563756, 1563757, 1563758, 1563759 via cif-deposit CGI script.	1563755.cif