Crystallography Open Database

Information card for entry 7053252

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Coordinates	7053252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H108 Cl4 N36 O38
Calculated formula	C58 H80 Cl4 N36 O32
Title of publication	A cucurbit[8]uril inclusion complex with 1,7-dimethyl-1,4,7,10-tetraazacyclododecane tetrachloride
Authors of publication	Wu, Xiao-jun; Hu, Kai; Meng, Xiang-gao; Cheng, Gong-zhen
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	1
Pages of publication	17
a	37.8856 ± 0.001 Å
b	37.8856 ± 0.001 Å
c	16.3396 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	20310.5 ± 1.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1487
Residual factor for significantly intense reflections	0.0961
Weighted residual factors for significantly intense reflections	0.2676
Weighted residual factors for all reflections included in the refinement	0.2927
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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