Crystallography Open Database

Information card for entry 7227369

Preview

Coordinates	7227369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C117 H85 Cd4 Cl16 N58 O36
Calculated formula	C117 H84 Cd4 Cl16 N59 O36
Title of publication	A study of the interaction between inverted cucurbit[7]uril and symmetric viologens
Authors of publication	Gao, Zhongzheng; Bai, Dong; Chen, Lixia; Tao, Zhu; Xiao, Xin; Prior, Timothy J.; Redshaw, Carl
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	1
Pages of publication	461
a	17.8377 ± 0.0005 Å
b	26.1661 ± 0.0009 Å
c	19.5368 ± 0.0009 Å
α	90°
β	98.161 ± 0.003°
γ	90°
Cell volume	9026.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1658
Residual factor for significantly intense reflections	0.1083
Weighted residual factors for significantly intense reflections	0.2972
Weighted residual factors for all reflections included in the refinement	0.3678
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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