Crystallography Open Database

Information card for entry 1513069

Preview

Coordinates	1513069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N2 O6
Calculated formula	C25 H23 N2 O6
SMILES	[O-]C(=O)C(c1ccccc1)O.OC(=O)C(c1ccccc1)O.c1ccc2cc[nH+]c(c2c1)N
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	8.5794 ± 0.0012 Å
b	10.8027 ± 0.0017 Å
c	12.536 ± 0.002 Å
α	95.011 ± 0.005°
β	94.664 ± 0.005°
γ	99.359 ± 0.005°
Cell volume	1136.6 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	1513069.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.	1513069.cif
91411	2013-12-13	cif/ Adding structures of 1513069 via cif-deposit CGI script.	1513069.cif