Crystallography Open Database

Information card for entry 4504996

Preview

Coordinates	4504996.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-nitrobenzoic acid 2,2'-bipyridine-N,N'-dioxide
Formula	C24 H18 N4 O10
Calculated formula	C24 H18 N4 O10
SMILES	c1cccc(c2ccccn2=O)n1=O.N(=O)(=O)c1ccc(cc1)C(=O)O.C(=O)(c1ccc(cc1)N(=O)=O)O
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	13.105 ± 0.003 Å
b	7.1812 ± 0.0017 Å
c	23.756 ± 0.006 Å
α	90°
β	92.742 ± 0.004°
γ	90°
Cell volume	2233.1 ± 0.9 Å³
Cell temperature	135 ± 2 K
Ambient diffraction temperature	135 ± 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	0.0837
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4504996.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504996.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.	4504996.cif