Crystallography Open Database

Information card for entry 7234010

Preview

Coordinates	7234010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 Cl N3
Calculated formula	C10 H8 Cl N3
SMILES	Clc1c(N(C)C)cc(c(c1)C#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	7.0606 ± 0.0004 Å
b	7.0918 ± 0.0004 Å
c	10.4983 ± 0.0006 Å
α	76.075 ± 0.003°
β	71.33 ± 0.003°
γ	77.999 ± 0.003°
Cell volume	478.45 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
218592 (current)	2019-09-20	cif/ Adding structures of 7234010 via cif-deposit CGI script.	7234010.cif