Crystallography Open Database

Information card for entry 4129305

Preview

Coordinates	4129305.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetrahexoxyl-C70H26
Formula	C94 H78 O6
Calculated formula	C94 H74 O6
Title of publication	Aromatic saddles containing two heptagons.
Authors of publication	Cheung, Kwan Yin; Xu, Xiaomin; Miao, Qian
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	11
Pages of publication	3910 - 3914
a	14.1037 ± 0.0005 Å
b	17.4186 ± 0.0006 Å
c	17.501 ± 0.0006 Å
α	75.039 ± 0.002°
β	66.871 ± 0.002°
γ	80.176 ± 0.002°
Cell volume	3808.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1595
Residual factor for significantly intense reflections	0.1161
Weighted residual factors for significantly intense reflections	0.3338
Weighted residual factors for all reflections included in the refinement	0.3762
Goodness-of-fit parameter for all reflections included in the refinement	1.439
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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