Crystallography Open Database

Information card for entry 7234335

Preview

Coordinates	7234335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Fe N14 O
Calculated formula	C20 H18 Fe N14 O
SMILES	[Fe]1234(n5nnnc5c5[n]1c(n1[n]2ccc1)ccc5)n1nnnc1c1[n]3c(n2[n]4ccc2)ccc1.OCC
Title of publication	Multi-modal sensing in spin crossover compounds
Authors of publication	Denis Gentili; Nicola Demitri; Bernhard Schafer; Fabiola Liscio; Ilaria Bergenti; Giampiero Ruani; Mario Ruben; Massimiliano Cavallini
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	7836 - 7844
a	23.815 ± 0.029 Å
b	14.299 ± 0.005 Å
c	17.265 ± 0.005 Å
α	90°
β	131.676 ± 0.033°
γ	90°
Cell volume	4391 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1933
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219063 (current)	2019-10-03	cif/ Adding structures of 7234330, 7234331, 7234332, 7234333, 7234334, 7234335 via cif-deposit CGI script.	7234335.cif