Crystallography Open Database

Information card for entry 7131966

7131965 << 7131966 >> 7131967

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Coordinates	7131966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H86 Br14 O12
Calculated formula	C79.944 H85.888 Br13.944 O12
Title of publication	Efficient Separation of Monobromotoluene Isomers by Nonporous Adaptive Perbromoethylated Pillar[5]arene Crystals
Authors of publication	Zhao, Bohan; Wang, Jianwei; Shao, Li; Wu, Yitao; Li, Ming; Hua, Bin; Huang, Feihe
Journal of publication	Chemical Communications
Year of publication	2023
a	25.7704 ± 0.0016 Å
b	13.7621 ± 0.001 Å
c	23.806 ± 0.0017 Å
α	90°
β	90.13 ± 0.0005°
γ	90°
Cell volume	8442.9 ± 1 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1579
Residual factor for significantly intense reflections	0.1014
Weighted residual factors for significantly intense reflections	0.2582
Weighted residual factors for all reflections included in the refinement	0.2943
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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