Crystallography Open Database

Information card for entry 1566399

Preview

Coordinates	1566399.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]5[nH]ccc5c5[n]1c(c1[n]4[nH]cc1)ccc5)[n]1c(c4[n]2[nH]cc4)cccc1c1[n]3[nH]cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].n1ccc(c2ccncc2)cc1.n1ccc(c2ccncc2)cc1
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	10.2076 ± 0.0003 Å
b	18.9941 ± 0.0009 Å
c	22.8634 ± 0.0008 Å
α	90°
β	96.403 ± 0.003°
γ	90°
Cell volume	4405.2 ± 0.3 Å³
Cell temperature	300 ± 0.2 K
Ambient diffraction temperature	300 ± 0.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1197
Residual factor for significantly intense reflections	0.0982
Weighted residual factors for significantly intense reflections	0.2572
Weighted residual factors for all reflections included in the refinement	0.2914
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.	1566399.cif