Crystallography Open Database

Information card for entry 4117877

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Structure parameters

Formula	C32 H18 O2
Calculated formula	C32 H18 O2
SMILES	c12ccccc1C13Oc4ccccc4c4ccc5c6ccccc6OC2(c2ccccc12)c5c34
Title of publication	Polycyclic Aromatic Triptycenes: Oxygen Substitution Cyclization Strategies
Authors of publication	Brett VanVeller; Derek J. Schipper; Timothy M. Swager
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7282 - 7285
a	9.0926 ± 0.0002 Å
b	11.5161 ± 0.0003 Å
c	12.053 ± 0.0002 Å
α	115.207 ± 0.001°
β	112.121 ± 0.001°
γ	93.076 ± 0.001°
Cell volume	1022.78 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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