Crystallography Open Database

Information card for entry 7213922

Preview

Coordinates	7213922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H11 N2 O5 P
Calculated formula	C5 H11 N2 O5 P
SMILES	c1cc(cc[nH+]1)N.[O-]P(=O)(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	7.2785 ± 0.0004 Å
b	7.9141 ± 0.0004 Å
c	8.9022 ± 0.0006 Å
α	77.651 ± 0.006°
β	71.756 ± 0.005°
γ	67.405 ± 0.005°
Cell volume	447.06 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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.	7213922.cif
105209	2014-03-11	cif/ Adding structures of 7213919, 7213920, 7213921, 7213922, 7213923, 7213924, 7213925, 7213926, 7213927 via cif-deposit CGI script.	7213922.cif