Crystallography Open Database

Information card for entry 4108174

Preview

Coordinates	4108174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H45 O1.5
Calculated formula	C60 H42
SMILES	c12c3c4c5c(c(c3ccc1ccc1c2c4c(c(c1C#Cc1cc(cc(c1)C)C)C#Cc1cc(cc(c1)C)C)cc5)C#Cc1cc(cc(c1)C)C)C#Cc1cc(cc(c1)C)C
Title of publication	Multiethynyl Corannulenes: Synthesis, Structure, and Properties
Authors of publication	Yao-Ting Wu; Davide Bandera; Roman Maag; Anthony Linden; Kim K. Baldridge; Jay S. Siegel
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	10729 - 10739
a	7.4846 ± 0.0005 Å
b	43.341 ± 0.003 Å
c	13.6837 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4438.9 ± 0.5 Å³
Cell temperature	260 ± 1 K
Ambient diffraction temperature	260 ± 1 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1236
Residual factor for significantly intense reflections	0.0819
Weighted residual factors for significantly intense reflections	0.2341
Weighted residual factors for all reflections included in the refinement	0.2663
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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