Crystallography Open Database

Information card for entry 4132195

Preview

Coordinates	4132195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C205 H124 N2
Calculated formula	C205 H124 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	13.0834 ± 0.0003 Å
b	38.2825 ± 0.0007 Å
c	26.7591 ± 0.0006 Å
α	90°
β	102.678 ± 0.002°
γ	90°
Cell volume	13075.9 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.161
Residual factor for significantly intense reflections	0.1082
Weighted residual factors for significantly intense reflections	0.2875
Weighted residual factors for all reflections included in the refinement	0.3416
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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