Crystallography Open Database

Information card for entry 7052452

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Coordinates	7052452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H81 Br2 Cl15 N2 O16
Calculated formula	C63 H81 Br2 Cl15 Li2 N2 O16
Title of publication	Cation-reinforced donor-acceptor pseudorotaxanes
Authors of publication	Pascu, Sofia I.; Jarrosson, Thibaut; Naumann, Christoph; Otto, Sijbren; Kaiser, Guido; Sanders, Jeremy K. M.
Journal of publication	New Journal of Chemistry
Year of publication	2005
Journal volume	29
Journal issue	1
Pages of publication	80
a	15.882 ± 0.0003 Å
b	10.2424 ± 0.0002 Å
c	26.2432 ± 0.0006 Å
α	90°
β	94.555 ± 0.0007°
γ	90°
Cell volume	4255.49 ± 0.15 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
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	0.1577
Residual factor for significantly intense reflections	0.1
Weighted residual factors for all reflections	0.1528
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.0981
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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