Crystallography Open Database

Information card for entry 1513049

Preview

Coordinates	1513049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N O6
Calculated formula	C12 H13 N O6
SMILES	[O-]C1=C(O)C(=O)C1=O.[NH3+]CC(O)c1ccc(O)cc1
Title of publication	Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Spectrochimica Acta Part A
Year of publication	2010
Journal volume	77
Pages of publication	849
a	9.0679 ± 0.0011 Å
b	27.725 ± 0.003 Å
c	9.6311 ± 0.001 Å
α	90°
β	103.372 ± 0.004°
γ	90°
Cell volume	2355.7 ± 0.5 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 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	0.0821
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1801
Weighted residual factors for all reflections included in the refinement	0.1971
Goodness-of-fit parameter for all reflections included in the refinement	0.837
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.	1513049.cif
91877	2013-12-18	cif/1/51/30/ Fixing bibliographies for CIFs 1513042-1513064: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	1513049.cif
91377	2013-12-13	cif/ Adding structures of 1513049 via cif-deposit CGI script.	1513049.cif