Crystallography Open Database

Information card for entry 4000944

Preview

Coordinates	4000944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N3 O6
Calculated formula	C17 H17 N3 O6
SMILES	c1(ccc(cc1)/C=C/c1ccc(c(c1)N(=O)=O)NC(CO)CO)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	6.6544 ± 0.0003 Å
b	14.0082 ± 0.0005 Å
c	17.2852 ± 0.0007 Å
α	90°
β	98.891 ± 0.004°
γ	90°
Cell volume	1591.9 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1008
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.2173
Weighted residual factors for all reflections included in the refinement	0.2268
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4000944.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000944.cif
36591	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4000944 via cif-deposit CGI script.	4000944.cif