Crystallography Open Database

Information card for entry 7116967

Preview

Structure parameters

Formula	C18 H10 O2
Calculated formula	C18 H10 O2
SMILES	c12C(=O)C=CC(=O)c1c1ccccc1c1ccccc21
Title of publication	Tetrabenzocircumpyrene: a nanographene fragment with an embedded peripentacene core
Authors of publication	Ruth Dorel; Carlos Manzano; Maricarmen Grisoli; We-Hyo Soe; Christian Joachim; Antonio M. Echavarren
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	6932
a	5.2561 ± 0.0011 Å
b	9.121 ± 0.002 Å
c	24.027 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1151.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116967.cif
180283	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/69.	7116967.cif
135242	2015-04-10	cif/ Adding structures of 7116967, 7116968, 7116969, 7116970, 7116971, 7116972 via cif-deposit CGI script.	7116967.cif