Crystallography Open Database

Information card for entry 1513071

Preview

Coordinates	1513071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2 O4
Calculated formula	C14 H14 N2 O4
SMILES	O=C([O-])C(O)c1ccccc1.O/N=C/c1cc[nH+]cc1
Title of publication	Organic mandelates as promising materials with non-linear optical application
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Structural Chemistry
Year of publication	2010
Journal volume	21
Pages of publication	989
a	14.323 ± 0.002 Å
b	14.323 ± 0.002 Å
c	26.922 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	5523 ± 1.6 Å³
Cell temperature	199 ± 2 K
Ambient diffraction temperature	199 ± 2 K
Number of distinct elements	4
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.1563
Residual factor for significantly intense reflections	0.1047
Weighted residual factors for significantly intense reflections	0.2312
Weighted residual factors for all reflections included in the refinement	0.2605
Goodness-of-fit parameter for all reflections included in the refinement	1.373
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
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.	1513071.cif
91915	2013-12-19	cif/1/51/30/ Fixing bibliographies for CIFs 1513064-1513067 and 1513069-1513075: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	1513071.cif
91418	2013-12-13	cif/ Adding structures of 1513071 via cif-deposit CGI script.	1513071.cif