Crystallography Open Database

Information card for entry 4509724

Preview

Coordinates	4509724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H78 Cl18 N12 O6
Calculated formula	C54 H78 Cl18 N12 O6
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	12.6429 ± 0.0015 Å
b	13.0515 ± 0.0016 Å
c	13.7972 ± 0.0016 Å
α	63.541 ± 0.002°
β	73.029 ± 0.002°
γ	76.461 ± 0.002°
Cell volume	1935 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1694
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.1938
Weighted residual factors for all reflections included in the refinement	0.2379
Goodness-of-fit parameter for all reflections included in the refinement	0.891
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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