Crystallography Open Database

Information card for entry 7101232

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Coordinates	7101232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C111 H181 Cl14 O54 Pd2 S4
Calculated formula	C107 H170 Cl14 O54 Pd2 S4
Title of publication	Sulfur-capped cyclodextrins: a new class of cavitands with extroverted as well as introverted donor functionalities
Authors of publication	D.Matt; D.Armspach; F.Balegroune; B.Bemmerad; P.Clair; L.Toupec
Journal of publication	Chemical Communications
Year of publication	2006
Journal issue	25
a	14.5623 ± 0.0003 Å
b	16.5684 ± 0.0003 Å
c	17.4742 ± 0.0003 Å
α	99.074 ± 0.001°
β	97.339 ± 0.001°
γ	116.02 ± 0.001°
Cell volume	3648.03 ± 0.12 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0812
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1862
Weighted residual factors for all reflections included in the refinement	0.2024
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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