Crystallography Open Database

Information card for entry 4509723

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Coordinates	4509723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C129.33 H192 Cl4 N32 O16
Calculated formula	C129.333 H192 Cl4 N32 O16
Title of publication	Solvent Effect on Pseudopolymorphism of Hemicyclohexylcucurbit[6]uril
Authors of publication	Li, Yitao; Li, Lin; Zhu, Yanping; Meng, Xianggao; Wu, Anxin
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	10
Pages of publication	4255
a	34.9968 ± 0.0013 Å
b	34.9968 ± 0.0013 Å
c	34.9968 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	42863 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	228
Hermann-Mauguin space group symbol	F d -3 c :2
Hall space group symbol	-F 4ud 2vw 3
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1997
Weighted residual factors for all reflections included in the refinement	0.2174
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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