Crystallography Open Database

Information card for entry 4504993

Preview

Coordinates	4504993.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Aminobenzoic acid 2,2'-bipyridine-n-oxide
Formula	C24 H22 N4 O5
Calculated formula	C24 H22 N4 O5
SMILES	OC(=O)c1ccc(N)cc1.OC(=O)c1ccc(N)cc1.O=n1ccccc1c1ncccc1
Title of publication	Structural Consequences of Strong and Weak Interactions to Binary Benzoic Acid/Bipyridine Supramolecular Assemblies
Authors of publication	Bowers, Jeffrey R.; Hopkins, Gregory W.; Yap, Glenn P. A.; Wheeler, Kraig A.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	2
Pages of publication	727
a	8.2212 ± 0.0011 Å
b	16.0895 ± 0.0014 Å
c	17.7649 ± 0.0016 Å
α	90°
β	101.629 ± 0.01°
γ	90°
Cell volume	2301.6 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1307
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1687
Weighted residual factors for all reflections included in the refinement	0.2065
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179584 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/49.	4504993.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504993.cif
50101	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504991, 4504992, 4504993, 4504994, 4504995, 4504996, 4504997 via cif-deposit CGI script.	4504993.cif