Crystallography Open Database

Information card for entry 5000391

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Coordinates	5000391.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Hexabenzotriphenylene
Chemical name	Dibenzo(f,j)phenanthro(9,10-s)picene
Formula	C42 H24
Calculated formula	C42 H24
SMILES	c12c(c3c(c4c1c1c(c5c4cccc5)cccc1)c1c(c4c3cccc4)cccc1)c1c(c3c2cccc3)cccc1
Title of publication	The Structure of Hexabenzotriphenylene and the Problem of Overcrowded "D3h" Polycyclic Aromatic Compounds
Authors of publication	Lisa Barnett; Douglas M. Ho; Kim K. Baldridge; Robert A. Pascal
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	727 - 733
a	19.8971 ± 0.0008 Å
b	6.9274 ± 0.0002 Å
c	19.4153 ± 0.0008 Å
α	90°
β	103.846 ± 0.001°
γ	90°
Cell volume	2598.35 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 K
Number of distinct elements	2
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	0.0962
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for all reflections	0.1621
Weighted residual factors for significantly intense reflections	0.1417
Goodness-of-fit parameter for all reflections	1.054
Goodness-of-fit parameter for significantly intense reflections	1.176
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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