Crystallography Open Database

Information card for entry 1516095

Preview

Coordinates	1516095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 O12
Calculated formula	C32 H38 O12
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	5.946 ± 0.0007 Å
b	10.5168 ± 0.001 Å
c	12.6676 ± 0.0015 Å
α	81.198 ± 0.009°
β	80.39 ± 0.009°
γ	81.904 ± 0.008°
Cell volume	766.41 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1516095.cif
113733	2014-05-13	cif/ Adding structures of 1516095 via cif-deposit CGI script.	1516095.cif