Crystallography Open Database

Information card for entry 1504007

Preview

Coordinates	1504007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 Cl2 N6 O4
Calculated formula	C28 H20 Cl2 N6 O4
SMILES	Clc1cc2N3C(=NN(c4cc5c(cc4)nnc4[n+]5cccc4)c2cc1)C=CC=C3.Cl(=O)(=O)(=O)[O-].c1ccccc1
Title of publication	Synthesis of azoaromatic dyes via redox driven C-N bond fusion.
Authors of publication	Sinan, Mominul; Panda, Manashi; Banerjee, Priyabrata; Shinisha, C. B.; Sunoj, Raghavan B.; Goswami, Sreebrata
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	15
Pages of publication	3218 - 3221
a	7.518 ± 0.003 Å
b	27.568 ± 0.008 Å
c	12.404 ± 0.004 Å
α	90°
β	105.52 ± 0.02°
γ	90°
Cell volume	2477.1 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1195
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504007.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504007.cif
39263	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504007 via cif-deposit CGI script.	1504007.cif