Crystallography Open Database

Information card for entry 4038720

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Coordinates	4038720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H66 Cl2 N2 O9
Calculated formula	C54 H52 N2 O8
Title of publication	Helic[1]triptycene[3]arene: Synthesis, Complexation and Formation of [2]Rotaxane Shuttle.
Authors of publication	Li, Jing; Han, Xiao-Ni; Zhou, He-Ye; Han, Ying; Chen, Chuan-Feng
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	13.3673 ± 0.0001 Å
b	25.6 ± 0.0002 Å
c	16.4937 ± 0.0001 Å
α	90°
β	90.467 ± 0.001°
γ	90°
Cell volume	5644 ± 0.07 Å³
Cell temperature	170 ± 0.11 K
Ambient diffraction temperature	170 ± 0.11 K
Number of distinct elements	5
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	0.0484
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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