Crystallography Open Database

Information card for entry 1566395

Preview

Coordinates	1566395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H42 F12 Fe N14 P2
Calculated formula	C46 H42 F12 Fe N14 P2
SMILES	[Fe]1234([n]5c(c6[n]2[nH]cc6)cccc5c2[n]1[nH]cc2)[n]1[nH]ccc1c1[n]3c(c2[n]4[nH]cc2)ccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].n1ccc(cc1)CCc1ccncc1.n1ccc(cc1)CCc1ccncc1
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	9.0523 ± 0.0003 Å
b	30.808 ± 0.0009 Å
c	18.3037 ± 0.0009 Å
α	90°
β	102.668 ± 0.004°
γ	90°
Cell volume	4980.3 ± 0.3 Å³
Cell temperature	135 ± 0.13 K
Ambient diffraction temperature	135 ± 0.13 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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.	1566395.cif