Crystallography Open Database

Information card for entry 4115894

Preview

Coordinates	4115894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H112 N32 O54 S2
Calculated formula	C48 H48 N32 O53.6 S2
Title of publication	New Cucurbituril Homologues: Syntheses, Isolation, Characterization, and X-ray Crystal Structures of Cucurbit[n]uril (n= 5, 7, and 8)
Authors of publication	Jaheon Kim; In-Sun Jung; Soo-Young Kim; Eunsung Lee; Jin-Koo Kang; Shigeru Sakamoto; Kentaro Yamaguchi; Kimoon Kim
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	540 - 541
a	28.3805 ± 0.0004 Å
b	28.3805 ± 0.0004 Å
c	22.0986 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	17799.4 ± 0.4 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.112
Residual factor for significantly intense reflections	0.1002
Weighted residual factors for significantly intense reflections	0.2747
Weighted residual factors for all reflections included in the refinement	0.2899
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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