Crystallography Open Database

Information card for entry 7213920

Preview

Coordinates	7213920.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-aminopyridinium_hydrogenosulfate
Formula	C5 H8 N2 O4 S
Calculated formula	C5 H8 N2 O4 S
SMILES	[nH+]1ccc(N)cc1.[O-]S(=O)(=O)O
Title of publication	Anhydrates and/or hydrates in nitrate, sulphate and phosphate salts of 4-aminopyridine, (4-AP) and 3,4-diaminopyridine (3,4-DAP): the role of the water molecules in the hydrates
Authors of publication	Hursthouse, Michael B.; Montis, Riccardo; Niitsoo, Liisa; Sarson, Jonathan; Threlfall, Terence L.; Asiri, Abdullah Mohamed; Khan, Salman Ahmad; Obaid, Abdullah Yousef; Al-Harbi, Laila Mohammad
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	2205
a	10.9507 ± 0.0004 Å
b	6.4615 ± 0.0002 Å
c	11.2614 ± 0.0003 Å
α	90°
β	102.988 ± 0.002°
γ	90°
Cell volume	776.45 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0409
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
180470 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/39.	7213920.cif
105209	2014-03-11	cif/ Adding structures of 7213919, 7213920, 7213921, 7213922, 7213923, 7213924, 7213925, 7213926, 7213927 via cif-deposit CGI script.	7213920.cif