Crystallography Open Database

Information card for entry 4027915

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Coordinates	4027915.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H96 O12
Calculated formula	C116 H96 O12
Title of publication	C3-Symmetrical Tribenzotriquinacene Derivatives: Optical Resolution through Cryptophane Synthesis and Supramolecular Self-Assembly into Nanotubes
Authors of publication	Tao Wang; Yu-Fei Zhang; Qin-Qing Hou; Wen-Rong Xu; Xiao-Ping Cao; Hak-Fun Chow; Dietmar Kuck
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	1062 - 1069
a	21.7 ± 0.009 Å
b	10.919 ± 0.005 Å
c	21.173 ± 0.008 Å
α	90°
β	118.59 ± 0.02°
γ	90°
Cell volume	4405 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.3008
Residual factor for significantly intense reflections	0.0908
Weighted residual factors for significantly intense reflections	0.2102
Weighted residual factors for all reflections included in the refinement	0.2915
Goodness-of-fit parameter for all reflections included in the refinement	0.93
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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