Crystallography Open Database

Information card for entry 4117001

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Structure parameters

Chemical name	1,3-bis(heptaphenyl-1-naphthyl)benzene
Formula	C110 H74
Calculated formula	C110 H74
SMILES	c1(cc(ccc1)c1c(c(c(c2c(c(c(c(c12)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(c(c(c2c(c(c(c(c12)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	The Albatrossenes: Large, Cleft-Containing, Polyphenyl Polycyclic Aromatic Hydrocarbons
Authors of publication	Ling Tong; Douglas M. Ho; Nancy J. Vogelaar; Clarence E. Schutt; Robert A. Pascal
Journal of publication	Journal of the American Chemical Society
Year of publication	1997
Journal volume	119
Pages of publication	7291 - 7302
a	12.433 ± 0.012 Å
b	25.507 ± 0.019 Å
c	27.736 ± 0.047 Å
α	114.89 ± 0.07°
β	100.08 ± 0.09°
γ	90.61 ± 0.08°
Cell volume	7821 ± 17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for all reflections	0.1935
Weighted residual factors for significantly intense reflections	0.1831
Goodness-of-fit parameter for all reflections	1.047
Goodness-of-fit parameter for significantly intense reflections	1.078
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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