Crystallography Open Database

Information card for entry 1540390

Preview

Coordinates	1540390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H56
Calculated formula	C66 H56
SMILES	c12c(c3c(c1c1c(C)cc(cc1C)C)cc1c4ccccc4c(c1c3)c1c(cc(cc1C)C)C)c(c1cc3c4ccccc4c(c3cc21)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Synthesis of open-shell ladder π-systems by catalytic C‒H annulation of diarylacetylenes
Authors of publication	Maekawa, Takehisa; Ueno, Hiroshi; Segawa, Yasutomo; Haley, Michael M.; Itami, Kenichiro
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	650
a	37.115 ± 0.008 Å
b	37.115 ± 0.008 Å
c	8.929 ± 0.0019 Å
α	90°
β	90°
γ	120°
Cell volume	10652 ± 4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	2
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0951
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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