Crystallography Open Database

Information card for entry 4110600

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Coordinates	4110600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46.5 H29 Cl O8
Calculated formula	C46 H28 O8
Title of publication	Synthesis of Fluoranthenes and Indenocorannulenes: Elucidation of Chiral Stereoisomers on the Basis of Static Molecular Bowls
Authors of publication	Yao-Ting Wu; Tomoharu Hayama; Kim K. Baldridge; Anthony Linden; Jay S. Siegel
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	6870 - 6884
a	17.2204 ± 0.0004 Å
b	14.7197 ± 0.0003 Å
c	28.2615 ± 0.0007 Å
α	90°
β	95.9558 ± 0.0009°
γ	90°
Cell volume	7125 ± 0.3 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1538
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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