Crystallography Open Database

Information card for entry 2105761

Preview

Coordinates	2105761.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	18-crown-6/4-aminobenzoic acid/bis(3,5-dinitrobenzoic acid)
Formula	C33 H39 N5 O20
Calculated formula	C33 H39 N5 O20
SMILES	O1CCOCCOCCOCCOCCOCC1.O=C(O)c1ccc([NH3+])cc1.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-].O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)O
Title of publication	Creation of a ternary complex between a crown ether, 4-aminobenzoic acid and 3,5-dinitrobenzoic acid
Authors of publication	Boardman, Nicole D.; Munshi, Tasnim; Scowen, Ian J.; Seaton, Colin C.
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	132 - 140
a	7.6055 ± 0.0002 Å
b	16.0157 ± 0.0004 Å
c	16.4476 ± 0.0004 Å
α	73.156 ± 0.002°
β	85.54 ± 0.002°
γ	89.562 ± 0.001°
Cell volume	1911.45 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0958
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105761.cif
104721	2014-03-11	cif/ hkl/ Adding structures of 2105760, 2105761 via cif-deposit CGI script.	2105761.cif