Crystallography Open Database

Information card for entry 7213921

Preview

Coordinates	7213921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H7 N3 O3
Calculated formula	C5 H7 N3 O3
SMILES	O=N(=O)[O-].[nH+]1ccc(cc1)N
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	9.1718 ± 0.0006 Å
b	6.9081 ± 0.0004 Å
c	10.8243 ± 0.0007 Å
α	90°
β	93.617 ± 0.007°
γ	90°
Cell volume	684.46 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	7213921.cif
105209	2014-03-11	cif/ Adding structures of 7213919, 7213920, 7213921, 7213922, 7213923, 7213924, 7213925, 7213926, 7213927 via cif-deposit CGI script.	7213921.cif