Crystallography Open Database

Information card for entry 4115293

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Coordinates	4115293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H60 F9 N2 O15 P
Calculated formula	C44 H58 F9 N2 O14 P
Title of publication	Cooperative Host/Guest Interactions via Counterion Assisted Chelation: Pseudorotaxanes from Supramolecular Cryptands
Authors of publication	Jason W. Jones; Lev N. Zakharov; Arnold L. Rheingold; Harry W. Gibson
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	13378 - 13379
a	18.2827 ± 0.0011 Å
b	16.4696 ± 0.0011 Å
c	16.3919 ± 0.001 Å
α	90°
β	93.57 ± 0.001°
γ	90°
Cell volume	4926.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0941
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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