Crystallography Open Database

Information card for entry 1563757

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Coordinates	1563757.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	diiron(II) helicate of ditopic oxazole-triazole ligand
Chemical name	Iron(II) helicate of 1,3-Bis(4-isobutyl-5-(oxazol-4-yl)-4H-1,2,4-triazol-3-yl)benzene
Formula	C84 H96 B4 F16 Fe2 N30 O6
Calculated formula	C84 H96 B4 F16 Fe2 N30 O6
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	14.0743 ± 0.0003 Å
b	15.1211 ± 0.0006 Å
c	27.228 ± 0.0008 Å
α	105.634 ± 0.003°
β	91.62 ± 0.002°
γ	96.749 ± 0.003°
Cell volume	5530.7 ± 0.3 Å³
Cell temperature	100 ± 5 K
Ambient diffraction temperature	100 ± 5 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1339
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for significantly intense reflections	0.2333
Weighted residual factors for all reflections included in the refinement	0.2546
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	1563757.cif