Crystallography Open Database

Information card for entry 7209940

7209939 << 7209940 >> 7209941

Preview

Coordinates	7209940.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-aminobenzoic acid 4-phenylpyridine
Chemical name	2-aminobenzoic acid 4-phenylpyridine
Formula	C18 H16 N2 O2
Calculated formula	C18 H16 N2 O2
SMILES	OC(=O)c1c(N)cccc1.n1ccc(cc1)c1ccccc1
Title of publication	Multi-component crystals of 4-phenylpyridine: challenging the boundaries between co-crystal and organic salt formation with insight into solid-state proton transfer
Authors of publication	Seaton, Colin C.; Munshi, Tasnim; Williams, Sara E.; Scowen, Ian J.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	26
Pages of publication	5250
a	7.5472 ± 0.0009 Å
b	10.0169 ± 0.0012 Å
c	19.516 ± 0.003 Å
α	90°
β	92.845 ± 0.006°
γ	90°
Cell volume	1473.6 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
180430 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/99.	7209940.cif
86882	2013-07-12	cif/ Adding structures of 7209934, 7209935, 7209936, 7209937, 7209938, 7209939, 7209940, 7209941, 7209942 via cif-deposit CGI script.	7209940.cif