Crystallography Open Database

Information card for entry 4132194

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Coordinates	4132194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C174 H100 Cl0 N2 O0
Calculated formula	C174 H100 N2
Title of publication	Azabuckybowl-Based Molecular Tweezers as C<sub>60</sub> and C<sub>70</sub> Receptors.
Authors of publication	Takeda, Motoki; Hiroto, Satoru; Yokoi, Hiroki; Lee, Sangsu; Kim, Dongho; Shinokubo, Hiroshi
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	20
Pages of publication	6336 - 6342
a	15.9701 ± 0.0005 Å
b	19.026 ± 0.0007 Å
c	25.333 ± 0.0007 Å
α	75.796 ± 0.003°
β	78.814 ± 0.002°
γ	72.466 ± 0.003°
Cell volume	7055.1 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1714
Residual factor for significantly intense reflections	0.1039
Weighted residual factors for significantly intense reflections	0.2482
Weighted residual factors for all reflections included in the refinement	0.2709
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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