Crystallography Open Database

Information card for entry 7224982

Preview

Coordinates	7224982.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4- DIMETHYLAMINOPYRIDINIUM P-HYDROXY BENZOATE PENTAHYDRATE
Formula	C14 H19.33333 N2 O4.66667
Calculated formula	C14 H19.3333 N2 O4.66667
SMILES	[O-]C(=O)c1ccc(O)cc1.c1(cc[nH+]cc1)N(C)C.O.O
Title of publication	SELF-ASSEMBLED SUPRAMOLECULAR STRUCTURE OF 4- DIMETHYLAMINOPYRIDINIUM P-HYDROXY BENZOATE PENTAHYDRATE: SYNTHESIS, GROWTH, OPTICAL AND BIOLOGICAL PROPERTIES
Authors of publication	P, Sathya; S, Pugazhendhi; R, Gopalakrishnan
Journal of publication	RSC Adv.
Year of publication	2016
a	17.8718 ± 0.0019 Å
b	7.3891 ± 0.0009 Å
c	34.001 ± 0.003 Å
α	90°
β	93.644 ± 0.005°
γ	90°
Cell volume	4481 ± 0.8 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.099
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1806
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
192220 (current)	2017-02-17	cif/7 Fixing Z values and formulae	7224982.cif
182240	2016-04-21	cif/ Adding structures of 7224982 via cif-deposit CGI script.	7224982.cif