Crystallography Open Database

Information card for entry 7107823

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Coordinates	7107823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H116 Cl N O32
Calculated formula	C68 H116 Cl N O32
Title of publication	Regioselective opening of proximally sulfato-capped cyclodextrins
Authors of publication	Matthieu Jouffroy; Rafael Gramage-Doria; Dominique Armspach; Dominique Matt; Loic Toupet
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	6028
a	15.297 ± 0.001 Å
b	15.7262 ± 0.0008 Å
c	16.671 ± 0.001 Å
α	90°
β	90.778 ± 0.006°
γ	90°
Cell volume	4010.1 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1298
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	0.83
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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