Crystallography Open Database

Information card for entry 1566383

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Coordinates	1566383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H42 B2 F8 Fe N14
Calculated formula	C46 H42 B2 F8 Fe N14
Title of publication	Co-crystallisation as a Modular Approach to the Discovery of Spin-Crossover Materials
Authors of publication	Birchall, Lee; Truccolo, Giada; Jackson, Lewis; Shepherd, Helena Jane
Journal of publication	Chemical Science
Year of publication	2022
a	22.0537 ± 0.0002 Å
b	9.5781 ± 0.0001 Å
c	22.3969 ± 0.0003 Å
α	90°
β	98.891 ± 0.001°
γ	90°
Cell volume	4674.11 ± 0.09 Å³
Cell temperature	149 ± 1 K
Ambient diffraction temperature	149 ± 1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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