Crystallography Open Database

Information card for entry 4108566

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Structure parameters

Formula	C48 H30
Calculated formula	C48 H30
SMILES	c12c(c3c(c4c1c1c(C=Cc5c4cccc5)cccc1)c1c(C=Cc4c3cccc4)cccc1)c1c(C=Cc3c2cccc3)cccc1
Title of publication	Reactions of Strained Hydrocarbons with Alkene and Alkyne Metathesis Catalysts
Authors of publication	Matthew Carnes; Daniela Buccella; Theo Siegrist; Michael L. Steigerwald; Colin Nuckolls
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	14078 - 14079
a	11.744 ± 0.0013 Å
b	12.5222 ± 0.0014 Å
c	12.5635 ± 0.0014 Å
α	87.834 ± 0.002°
β	62.809 ± 0.002°
γ	80.779 ± 0.002°
Cell volume	1620.9 ± 0.3 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.1609
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	0.92
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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