Crystallography Open Database

Information card for entry 7234334

Preview

Coordinates	7234334.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	24.389 ± 0.049 Å
b	14.586 ± 0.005 Å
c	16.985 ± 0.021 Å
α	90°
β	131.227 ± 0.038°
γ	90°
Cell volume	4544 ± 11 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 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	0.0767
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	7234334.cif