Crystallography Open Database

Information card for entry 4118115

Preview

Coordinates	4118115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14 O5
Calculated formula	C24 H14 O5
SMILES	O1c2cc(O)ccc2C2(OC(=O)c3c2cccc3)c2ccc3cccc(O)c3c12
Title of publication	Field Effects Induce Bathochromic Shifts in Xanthene Dyes
Authors of publication	Martha Sibrian-Vazquez; Jorge O. Escobedo; Mark Lowry; Frank R. Fronczek; Robert M. Strongin
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10502 - 10508
a	19.5457 ± 0.0015 Å
b	12.2406 ± 0.001 Å
c	15.4763 ± 0.0014 Å
α	90°
β	114.233 ± 0.005°
γ	90°
Cell volume	3376.5 ± 0.5 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4118115.html