Crystallography Open Database

Information card for entry 1516092

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Structure parameters

Formula	C12 H12 Br2 O6
Calculated formula	C12 H12 Br2 O6
SMILES	CCOC(=O)c1c(Br)c(O)c(c(c1O)Br)C(=O)OCC
Title of publication	Large Stokes shift fluorescent dyes based on a highly substituted terephthalic acid core.
Authors of publication	Benniston, Andrew C.; Winstanley, Thomas P. L.; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Harrington, Ross W.; Wills, Corinne
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	6
Pages of publication	1374 - 1377
a	9.6055 ± 0.0004 Å
b	7.7143 ± 0.0003 Å
c	18.8681 ± 0.0008 Å
α	90°
β	93.576 ± 0.004°
γ	90°
Cell volume	1395.4 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0631
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516092.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516092.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1516092.cif
113730	2014-05-13	cif/ Adding structures of 1516092 via cif-deposit CGI script.	1516092.cif