Crystallography Open Database

Information card for entry 1513072

Preview

Coordinates	1513072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 N2 O4.5
Calculated formula	C17 H20 N2 O4.5
SMILES	O.c1ccc(C[C@@H](C(=O)N)[NH3+])cc1.O[C@H](C(=O)[O-])c1ccccc1
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	19.2 ± 0.014 Å
b	5.508 ± 0.003 Å
c	17.452 ± 0.014 Å
α	90°
β	119.94 ± 0.04°
γ	90°
Cell volume	1599 ± 2 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 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	0.1213
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.1656
Weighted residual factors for all reflections included in the refinement	0.1866
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
194547 (current)	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1513072.cif
176729	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.	1513072.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.	1513072.cif
91419	2013-12-13	cif/ Adding structures of 1513072 via cif-deposit CGI script.	1513072.cif