Crystallography Open Database

Information card for entry 7005839

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Coordinates	7005839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H86 Cl12 I2 Li2 N2 O16
Calculated formula	C68 H86 Cl12 I2 Li2 N2 O16
Title of publication	Structures and solution dynamics of pseudorotaxanes mediated by alkali-metal cations.
Authors of publication	Pascu, Sofia I.; Naumann, Christoph; Kaiser, Guido; Bond, Andrew D.; Sanders, Jeremy K. M.; Jarrosson, Thibaut
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	35
Pages of publication	3874 - 3884
a	12.135 ± 0.0005 Å
b	10.6602 ± 0.0002 Å
c	32.3295 ± 0.0012 Å
α	90°
β	93.692 ± 0.001°
γ	90°
Cell volume	4173.5 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1143
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1829
Weighted residual factors for all reflections included in the refinement	0.2072
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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