Crystallography Open Database

Information card for entry 7107822

Preview

Coordinates	7107822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84.5 H136 B2 Cl6 O28 P2
Calculated formula	C84.5 H136 B2 Cl6 O28 P2
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	16.0969 ± 0.0004 Å
b	22.4367 ± 0.0005 Å
c	27.7516 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	10022.8 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2114
Residual factor for significantly intense reflections	0.0935
Weighted residual factors for significantly intense reflections	0.2283
Weighted residual factors for all reflections included in the refinement	0.2645
Goodness-of-fit parameter for all reflections included in the refinement	0.932
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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