Crystallography Open Database

Information card for entry 1563759

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Coordinates	1563759.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	diiron(II) helicate of ditopic 4-imidazole-triazole ligand
Chemical name	Iron(II) helicate of 1,3-Bis(5-(1H-imidazol-4-yl)-4-isobutyl-4H-1,2,4-triazol-3-yl)benzene
Formula	C72 H84 B4 F16 Fe2 N30
Calculated formula	C72 H84 B4 F16 Fe2 N30
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	20.0164 ± 0.0007 Å
b	30.0399 ± 0.0005 Å
c	36.915 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	22196.6 ± 1.3 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1224
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.2127
Weighted residual factors for all reflections included in the refinement	0.2399
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation probe	x-ray
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.	1563759.cif