Crystallography Open Database

Information card for entry 1547339

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Coordinates	1547339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H130 N4 O12
Calculated formula	C106 H130 N4 O12
Title of publication	Influence of axle length on the rate and mechanism of shuttling in rigid H-shaped [2]rotaxanes
Authors of publication	Gholami, Ghazale; Zhu, Kelong; Baggi, Giorgio; Schott, Eduardo; Zarate, Ximena; Loeb, Stephen J.
Journal of publication	Chem. Sci.
Year of publication	2017
a	12.0595 ± 0.0002 Å
b	12.5637 ± 0.0003 Å
c	16.8685 ± 0.0003 Å
α	74.7825 ± 0.0011°
β	76.6602 ± 0.0012°
γ	70.7332 ± 0.0011°
Cell volume	2298.72 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	172.99 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0962
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.157
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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