Crystallography Open Database

Information card for entry 7227368

Preview

Coordinates	7227368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H76 Br2.09 Cd2 Cl5.91 N30 O26.5
Calculated formula	C64 H76 Br2.089 Cd2 Cl5.911 N30 O26.5
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	17.5609 ± 0.0008 Å
b	26.6596 ± 0.0013 Å
c	19.7774 ± 0.0009 Å
α	90°
β	96.521 ± 0.002°
γ	90°
Cell volume	9199.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1046
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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