Crystallography Open Database

Information card for entry 1513048

Preview

Coordinates	1513048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N O9.5 S
Calculated formula	C15 H17 N O9.5 S
SMILES	O.c1cc(c(cc1CC[NH3+])O)O.c1cc(O)c(cc1S(=O)(=O)[O-])C(=O)O.O
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	13.9095 ± 0.0016 Å
b	13.2128 ± 0.0013 Å
c	19.722 ± 0.002 Å
α	90°
β	98.906 ± 0.004°
γ	90°
Cell volume	3580.9 ± 0.7 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.1941
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	0.71073 Å
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	1513048.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.	1513048.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.	1513048.cif
91376	2013-12-13	cif/ Adding structures of 1513048 via cif-deposit CGI script.	1513048.cif