Crystallography Open Database

Information card for entry 7226361

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Coordinates	7226361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99.5 H112.5 N56 O41
Calculated formula	C100 H115 N56 O41
Title of publication	Supramolecular organic frameworks of cucurbit[n]uril-based [2]pseudorotaxanes in the crystalline state
Authors of publication	Li, Jie; Zhao, Yanxia; Dong, Yunhong; Yu, Yang; Cao, Liping; Wu, Biao
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	41
Pages of publication	7929
a	28.597 ± 0.002 Å
b	27.378 ± 0.002 Å
c	19.9414 ± 0.0015 Å
α	90°
β	124.639 ± 0.001°
γ	90°
Cell volume	12845.3 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1041
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.2379
Weighted residual factors for all reflections included in the refinement	0.2553
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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