Crystallography Open Database

Information card for entry 7234011

Preview

Coordinates	7234011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 F2 N4
Calculated formula	C12 H12 F2 N4
SMILES	Fc1c(N(C)C)c(N(C)C)c(F)c(c1C#N)C#N
Title of publication	Synthesis and photophysical characterization of dimethylamine-derived Zn(ii)phthalocyanines: exploring their potential as selective chemosensors for trinitrophenol
Authors of publication	N. Venkatramaiah; Deisy M. G. C. Rocha; P. Srikanth; Filipe A. Almeida Paz; Joao P. C. Tome
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	1056 - 1067
a	6.7161 ± 0.0018 Å
b	16.551 ± 0.005 Å
c	11.136 ± 0.003 Å
α	90°
β	92.593 ± 0.01°
γ	90°
Cell volume	1236.6 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.1423
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218593 (current)	2019-09-20	cif/ Adding structures of 7234011 via cif-deposit CGI script.	7234011.cif