Crystallography Open Database

Information card for entry 4111028

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Structure parameters

Formula	C23 H14 O3
Calculated formula	C23 H14 O3
SMILES	O1C2=CC(=O)C=CC2=C(c2cc3c(O)cccc3cc12)c1ccccc1
Title of publication	An Organic White Light-Emitting Fluorophore
Authors of publication	Youjun Yang; Mark Lowry; Corin M. Schowalter; Sayo O. Fakayode; Jorge O. Escobedo; Xiangyang Xu; Huating Zhang; Timothy J. Jensen; Frank R. Fronczek; Isiah M. Warner; Robert M. Strongin
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14081 - 14092
a	10.946 ± 0.0008 Å
b	18.944 ± 0.008 Å
c	8.041 ± 0.015 Å
α	90°
β	105.58 ± 0.04°
γ	90°
Cell volume	1606 ± 3 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.271
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.185
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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.	4111028.cif
178881	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10.	4111028.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111028.cif
60551	2012-06-15	cif/ Adding structures of 4111028 via cif-deposit CGI script.	4111028.cif