Crystallography Open Database

Information card for entry 7057477

Preview

Coordinates	7057477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128 H144 Br9.56 Cd5 Cl10.44 N56 O30
Calculated formula	C128 H144 Br9.55 Cd5 Cl10.45 N56 O30
Title of publication	A study of the interaction between inverted cucurbit[6]uril and symmetric viologens
Authors of publication	Bai, Dong; Gao, Zhongzheng; Tao, Zhu; Xiao, Xin; Prior, Timothy J.; Wei, Gang; Liu, Qingyun; Redshaw, Carl
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	13
Pages of publication	11085
a	14.9882 ± 0.0011 Å
b	15.3355 ± 0.0011 Å
c	23.6644 ± 0.0017 Å
α	83.034 ± 0.002°
β	79.11 ± 0.002°
γ	61.125 ± 0.002°
Cell volume	4674.4 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2331
Residual factor for significantly intense reflections	0.1773
Weighted residual factors for significantly intense reflections	0.4824
Weighted residual factors for all reflections included in the refinement	0.5171
Goodness-of-fit parameter for all reflections included in the refinement	1.96
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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