Crystallography Open Database

Information card for entry 4121506

Preview

Coordinates	4121506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H68 O4
Calculated formula	C72 H68 O4
Title of publication	Planar chiral tetrasubstituted [2.2]paracyclophane: optical resolution and functionalization.
Authors of publication	Morisaki, Yasuhiro; Gon, Masayuki; Sasamori, Takahiro; Tokitoh, Norihiro; Chujo, Yoshiki
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	9
Pages of publication	3350 - 3353
a	31.272 ± 0.005 Å
b	20.035 ± 0.003 Å
c	9.3941 ± 0.0014 Å
α	90°
β	94.822 ± 0.008°
γ	90°
Cell volume	5864.9 ± 1.6 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1817
Residual factor for significantly intense reflections	0.1185
Weighted residual factors for significantly intense reflections	0.3363
Weighted residual factors for all reflections included in the refinement	0.396
Goodness-of-fit parameter for all reflections included in the refinement	1.385
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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