Crystallography Open Database

Information card for entry 4102657

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Coordinates	4102657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H56 N6 O6
Calculated formula	C62 H56 N6 O6
Title of publication	Nitrone [2]Rotaxanes: Simultaneous Chemical Protection and Electrochemical Activation of a Functional Group
Authors of publication	Daniel M. D'Souza; David A. Leigh; Loïc Mottier; Kathleen M. Mullen; Francesco Paolucci; Simon J. Teat; Songwei Zhang
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	9465 - 9470
a	12.1989 ± 0.0006 Å
b	12.711 ± 0.0006 Å
c	18.6558 ± 0.001 Å
α	81.461 ± 0.001°
β	70.925 ± 0.001°
γ	76.345 ± 0.001°
Cell volume	2648.6 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 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	0.1423
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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