Crystallography Open Database

Information card for entry 4111741

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Coordinates	4111741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H68 Si2
Calculated formula	C54 H68 Si2
Title of publication	Functionalized Higher Acenes: Hexacene and Heptacene
Authors of publication	Marcia M. Payne; Sean R. Parkin; John E. Anthony
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	8028 - 8029
a	8.5611 ± 0.0002 Å
b	15.5772 ± 0.0004 Å
c	18.1567 ± 0.0006 Å
α	75.3201 ± 0.0012°
β	81.349 ± 0.0011°
γ	80.6678 ± 0.0012°
Cell volume	2296.09 ± 0.11 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.1042
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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