Crystallography Open Database

Information card for entry 4024210

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Coordinates	4024210.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6,13(2,3-triphenyleno)-6,13(di-1-butyl)-a,c,l,n-tetrabenzopentacene
Formula	C70 H54
Calculated formula	C70 H54
Title of publication	A Triphenylene-Based Triptycene with Large Free Volume Synthesized by Zirconium-Mediated Biphenylation
Authors of publication	Cameron L. Hilton; Christopher R. Jamison; Hannah K. Zane; Benjamin T. King
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	405 - 407
a	14.9216 ± 0.0002 Å
b	17.772 ± 0.0002 Å
c	19.357 ± 0.0002 Å
α	92.121 ± 0.001°
β	110.495 ± 0.001°
γ	96.432 ± 0.001°
Cell volume	4761.98 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1052
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1572
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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