Crystallography Open Database

Information card for entry 7104543

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Coordinates	7104543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H142 O66 S6
Calculated formula	C72 H114 O54 S6
Title of publication	Tubular duplex alpha-cyclodextrin triply bridged with disulfide bonds: synthesis, crystal structure and inclusion complexes.
Authors of publication	Krejcí, Lucie; Budesínský, Milos; Císarová, Ivana; Kraus, Tomás
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2009
Journal volume	34
Journal issue	24
Pages of publication	3557 - 3559
a	13.7086 ± 0.0002 Å
b	13.756 ± 0.0002 Å
c	16.0247 ± 0.0002 Å
α	81.389 ± 0.001°
β	81.613 ± 0.001°
γ	61.0206 ± 0.0007°
Cell volume	2604.3 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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