Crystallography Open Database

Information card for entry 1507209

Preview

Coordinates	1507209.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(3s,5s,7s)-adamantan-1-ammonium 2,5-dihydroxybenzoate
Chemical name	(3s,5s,7s)-adamantan-1-ammonium 2,5-dihydroxybenzoate
Formula	C17 H23 N O4
Calculated formula	C17 H23 N O4
SMILES	[NH3+]C12CC3CC(C1)CC(C2)C3.Oc1c(cc(O)cc1)C(=O)[O-]
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	12.157 ± 0.003 Å
b	6.9992 ± 0.0017 Å
c	17.778 ± 0.004 Å
α	90°
β	92.728 ± 0.014°
γ	90°
Cell volume	1511 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1465
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1864
Goodness-of-fit parameter for all reflections included in the refinement	0.906
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1507209.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507209.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.	1507209.cif