Crystallography Open Database

Information card for entry 7131976

7131975 << 7131976 >> 7131977

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Coordinates	7131976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H66 B F4 Fe3 N18 O12
Calculated formula	C102 H66 B0.9999 F3.9996 Fe3 N18 O12
Title of publication	A Supramolecular Helicate with Two Independent Fe(II) Switchable Centres and a [Fe(anilate)3]3− Guest
Authors of publication	BARRIOS MORENO, LEONI ALEJANDRA ALEJANDRA; Teat, Simon; Roubeau, Olivier; Aromi, Guillem
Journal of publication	Chemical Communications
Year of publication	2023
a	21.7661 ± 0.0004 Å
b	21.7661 ± 0.0004 Å
c	21.7661 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	10312 ± 0.3 Å³
Cell temperature	400 ± 2 K
Ambient diffraction temperature	400 ± 2 K
Number of distinct elements	7
Space group number	198
Hermann-Mauguin space group symbol	P 21 3
Hall space group symbol	P 2ac 2ab 3
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.7288 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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