Crystallography Open Database

Information card for entry 4026613

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Structure parameters

Common name	AQ-pyrrole-imine
Formula	C32 H30 N2 O6
Calculated formula	C32 H30 N2 O6
SMILES	c12cccc3C(=N\c4ccc(cc4)n4cccc4)/c4cccc(c4C(=O)c13)OCCOCCOCCOCCO2
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	7.6426 ± 0.0007 Å
b	22.219 ± 0.002 Å
c	30.684 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5210.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.1129
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1742
Weighted residual factors for all reflections included in the refinement	0.2038
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026613.cif
178445	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.	4026613.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026613.cif
39730	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026613 via cif-deposit CGI script.	4026613.cif