Crystallography Open Database

Information card for entry 4000943

Preview

Coordinates	4000943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N3 O4
Calculated formula	C17 H17 N3 O4
SMILES	c1(ccc(cc1)/C=C/c1ccc(c(c1)N(=O)=O)NCCC)N(=O)=O
Title of publication	Novel Periphery-Functionalized Solvatochromic Nitrostilbenes As Precursors for Class II Hybrid Materials
Authors of publication	Schreiter, Katja; Hofmann, Katja; Seifert, Andreas; Oehlke, Alexander; Ladewig, Katharina; Rüffer, Tobias; Lang, Heinrich; Spange, Stefan
Journal of publication	Chemistry of Materials
Year of publication	2010
Journal volume	22
Journal issue	9
Pages of publication	2720
a	14.0954 ± 0.0002 Å
b	13.6059 ± 0.0002 Å
c	16.2976 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3125.56 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000943.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000943.cif
36590	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4000943 via cif-deposit CGI script.	4000943.cif