Crystallography Open Database

Information card for entry 2238809

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Structure parameters

Chemical name	Anthracene-1,4,9,10-tetraone
Formula	C14 H6 O4
Calculated formula	C14 H6 O4
SMILES	O=C1C=CC(=O)C2=C1C(=O)c1ccccc1C2=O
Title of publication	Anthracene-1,4,9,10-tetraone
Authors of publication	Kitamura, Chitoshi; Kawase, Takeshi
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1597
a	39.45 ± 0.004 Å
b	5.4465 ± 0.0005 Å
c	32.787 ± 0.003 Å
α	90°
β	119.185 ± 0.009°
γ	90°
Cell volume	6150.4 ± 1.1 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 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	0.162
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.2044
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238809.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238809.cif
91228	2013-12-09	cif/ Adding structures of 2238809 via cif-deposit CGI script.	2238809.cif