Crystallography Open Database

Information card for entry 7052921

Preview

Coordinates	7052921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 N6 O6
Calculated formula	C15 H14 N6 O6
SMILES	C(C)(C)Nc1c(cc(cc1)N=Nc1ccc(cc1N(=O)=O)N(=O)=O)N(=O)=O
Title of publication	Solvatochromism and acidochromism of azobenzene-functionalized poly(vinyl amines)
Authors of publication	Hofmann, Katja; Brumm, Susann; Mende, Carola; Nagel, Kevin; Seifert, Andreas; Roth, Isabelle; Schaarschmidt, Dieter; Lang, Heinrich; Spange, Stefan
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	8
Pages of publication	1655
a	13.8296 ± 0.0005 Å
b	6.6323 ± 0.0002 Å
c	35.6388 ± 0.0012 Å
α	90°
β	90.16 ± 0.003°
γ	90°
Cell volume	3268.85 ± 0.19 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180083 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/29.	7052921.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052921.cif
64382	2012-08-12	cif/ Adding structures of 7052921 via cif-deposit CGI script.	7052921.cif