Crystallography Open Database

Information card for entry 7131985

7131984 << 7131985 >> 7131986

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Coordinates	7131985.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	21.4991 ± 0.0004 Å
b	21.4991 ± 0.0004 Å
c	21.4991 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	9937.1 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0322
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.7288 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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