Crystallography Open Database

Information card for entry 1566401

Preview

Coordinates	1566401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H34 B2 F8 Fe N14
Calculated formula	C42 H34 B2 F8 Fe N14
SMILES	[Fe]1234([n]5c(c6[n]3[nH]cc6)cccc5c3[n]1[nH]cc3)[n]1c(c3[n]2[nH]cc3)cccc1c1[n]4[nH]cc1.[B](F)(F)(F)[F-].n1ccc(c2ccncc2)cc1.n1ccc(c2ccncc2)cc1.[B](F)(F)(F)[F-]
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	10.0861 ± 0.0003 Å
b	10.1542 ± 0.0003 Å
c	21.849 ± 0.0006 Å
α	96.262 ± 0.002°
β	96.2 ± 0.002°
γ	93.852 ± 0.002°
Cell volume	2204.26 ± 0.11 Å³
Cell temperature	249.99 ± 0.15 K
Ambient diffraction temperature	249.99 ± 0.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.2196
Weighted residual factors for all reflections included in the refinement	0.2237
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273036 (current)	2022-02-19	cif/ Adding structures of 1566379, 1566380, 1566381, 1566382, 1566383, 1566384, 1566385, 1566386, 1566387, 1566388, 1566389, 1566390, 1566391, 1566392, 1566393, 1566394, 1566395, 1566396, 1566397, 1566398, 1566399, 1566400, 1566401, 1566402 via cif-deposit CGI script.	1566401.cif