Crystallography Open Database

Information card for entry 4021775

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Structure parameters

Formula	C50 H64 F6 N O11 P
Calculated formula	C50 H64 F6 N O11 P
SMILES	[P](F)(F)(F)(F)(F)[F-].O(Cc1ccc(C[NH2+]Cc2cc(cc(c2)C)C)cc1)C(=O)c1cc(cc(c1)C)C.O1c2ccccc2OCCOCCOCCOc2c(OCCOCCOCC1)cccc2.O
Title of publication	Sequential O- and N-Acylation Protocol for High-Yield Preparation and Modification of Rotaxanes: Synthesis, Functionalization, Structure, and Intercomponent Interaction of Rotaxanes
Authors of publication	Yuya Tachibana; Hiroaki Kawasaki; Nobuhiro Kihara; Toshikazu Takata
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	5093 - 5104
a	11.8808 ± 0.0005 Å
b	19.7939 ± 0.0007 Å
c	11.3706 ± 0.0004 Å
α	105.173 ± 0.001°
β	92.806 ± 0.002°
γ	84.887 ± 0.001°
Cell volume	2569.6 ± 0.2 Å³
Cell temperature	293.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.265
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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