Crystallography Open Database

Information card for entry 1507211

Preview

Coordinates	1507211.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	heptan-2-ammonium 2,5-dihydroxybenzoate
Chemical name	heptan-2-ammonium 2,5-dihydroxybenzoate
Formula	C14 H23 N O4
Calculated formula	C14 H23 N O4
SMILES	[O-]C(=O)c1c(O)ccc(O)c1.[NH3+]C(CCCCC)C
Title of publication	Protic pharmaceutical ionic liquids and solids: Aspects of protonics
Authors of publication	Stoimenovski, Jelena; Dean, Pamela M.; Izgorodina, Ekaterina I.; MacFarlane, Douglas R.
Journal of publication	Faraday Discussions
Year of publication	2012
Journal volume	154
Pages of publication	335
a	10.165 ± 0.001 Å
b	12.302 ± 0.001 Å
c	11.254 ± 0.001 Å
α	90°
β	97.111 ± 0.007°
γ	90°
Cell volume	1396.5 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.2183
Residual factor for significantly intense reflections	0.105
Weighted residual factors for significantly intense reflections	0.1686
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	1507211.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507211.cif
52024	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507206, 1507207, 1507208, 1507209, 1507210, 1507211, 1507212 via cif-deposit CGI script.	1507211.cif