Crystallography Open Database

Information card for entry 4022458

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Coordinates	4022458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57.56 H63 Cl0.67 N8 O16.22
Calculated formula	C57.5533 H62.9933 Cl0.67 N8 O16.22
Title of publication	Acyclic Congener of Cucurbituril: Synthesis and Recognition Properties
Authors of publication	Christopher A. Burnett; Dariusz Witt; James C. Fettinger; Lyle Isaacs
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	6184 - 6191
a	47.427 ± 0.005 Å
b	47.427 ± 0.005 Å
c	12.6667 ± 0.0018 Å
α	90°
β	90°
γ	120°
Cell volume	24674 ± 5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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