Crystallography Open Database

Information card for entry 4023862

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Coordinates	4023862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H26 Br6
Calculated formula	C93 H25 Br6
Title of publication	C~3v~Symmetrical Tribenzotriquinacenes as Hosts for C~60~ and C~70~ in Solution and in the Solid State
Authors of publication	Paris E. Georghiou; Louise N. Dawe; Huu-Anh Tran; Jörg Struübe; Beate Neumann; Hans-Georg Stammler; Dietmar Kuck
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	9040 - 9047
a	12.349 ± 0.0014 Å
b	17.171 ± 0.0018 Å
c	13.4281 ± 0.0015 Å
α	90°
β	91.906 ± 0.003°
γ	90°
Cell volume	2845.8 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0744
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1671
Weighted residual factors for all reflections included in the refinement	0.1748
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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