Crystallography Open Database

Information card for entry 4026612

Preview

Coordinates	4026612.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AQ-PNA-imine
Formula	C28 H26 N2 O8
Calculated formula	C28 H26 N2 O8
SMILES	O1CCOc2c3c(/C(=N/c4ccc(N(=O)=O)cc4)c4c(c(OCCOCCOCC1)ccc4)C3=O)ccc2
Title of publication	Site-Selective Imination of an Anthracenone Sensor: Selective Fluorescence Detection of Barium(II)
Authors of publication	Prem N. Basa; Arundhati Bhowmick; Mariah M. Schulz; Andrew G. Sykes
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7866 - 7871
a	8.267 ± 0.0006 Å
b	10.4877 ± 0.0007 Å
c	14.6808 ± 0.001 Å
α	90°
β	102.9 ± 0.001°
γ	90°
Cell volume	1240.73 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178445 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/66.	4026612.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026612.cif
39729	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026612 via cif-deposit CGI script.	4026612.cif