Crystallography Open Database

Information card for entry 7131987

7131986 << 7131987 >> 7131988

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Coordinates	7131987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H78 B F4 Fe3 N18 O15
Calculated formula	C105 H78 B0.9999 F3.9996 Fe3 N18 O15
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	21.855 ± 0.003 Å
b	21.855 ± 0.003 Å
c	21.855 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10439 ± 2 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 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	0.0492
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.72932 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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