Crystallography Open Database

Information card for entry 2238823

Preview

Coordinates	2238823.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Aminobenzoic acid‒4-[2-(pyridin-4-yl)ethyl]pyridine (2/1)
Formula	C26 H26 N4 O4
Calculated formula	C26 H26 N4 O4
SMILES	n1ccc(cc1)CCc1ccncc1.OC(=O)c1ccccc1N.OC(=O)c1ccccc1N
Title of publication	2-Aminobenzoic acid‒4-[2-(pyridin-4-yl)ethyl]pyridine (2/1)
Authors of publication	Arman, Hadi D.; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1616
a	11.305 ± 0.002 Å
b	11.102 ± 0.002 Å
c	8.8737 ± 0.0016 Å
α	90°
β	94.565 ± 0.005°
γ	90°
Cell volume	1110.2 ± 0.3 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 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	0.0477
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238823.cif
91244	2013-12-09	cif/ Adding structures of 2238823 via cif-deposit CGI script.	2238823.cif