Crystallography Open Database

Information card for entry 7716121

Preview

Coordinates	7716121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H30 B2 F8 Fe N12
Calculated formula	C39 H30 B1.9999 F7.9996 Fe N12
Title of publication	Self-assembly of a supramolecular spin-crossover tetrahedron.
Authors of publication	Nielsen, Hannah H.; Vilariño, Pol; Rodríguez, Gemma; Trepard, Florian; Roubeau, Olivier; Aromí, Guillem; Aguilà, David
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	23
Pages of publication	9792 - 9797
a	15.1758 ± 0.0005 Å
b	15.1758 ± 0.0005 Å
c	11.1731 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	2228.47 ± 0.14 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	6
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.2306
Weighted residual factors for all reflections included in the refinement	0.2405
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.72931 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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