Crystallography Open Database

Information card for entry 1554221

Preview

Coordinates	1554221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H12 F12 N4
Calculated formula	C22 H12 F12 N4
Title of publication	Controlling the canonical/zwitterionic balance through intramolecular proton transfer: a strategy for vapochromism
Authors of publication	Pascal, Simon; Lavaud, Lucien; Azarias, Cloé; Canard, Gabriel; Giorgi, Michel; Jacquemin, Denis; Siri, Olivier
Journal of publication	Materials Chemistry Frontiers
Year of publication	2018
Journal volume	2
Journal issue	9
Pages of publication	1618
a	15.8769 ± 0.0002 Å
b	17.4704 ± 0.0002 Å
c	16.902 ± 0.0002 Å
α	90°
β	101.409 ± 0.001°
γ	90°
Cell volume	4595.57 ± 0.1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.2315
Weighted residual factors for all reflections included in the refinement	0.2431
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237035 (current)	2019-11-24	cif/ Adding structures of 1554221, 1554222 via cif-deposit CGI script.	1554221.cif