Crystallography Open Database

Information card for entry 4106279

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Coordinates	4106279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H44 N2 O9
Calculated formula	C52 H44 N2 O9
Title of publication	Impact of Molecular Flexibility on Binding Strength and Self-Sorting of Chiral π-Surfaces
Authors of publication	Marina M. Safont-Sempere; Peter Osswald; Matthias Stolte; Matthias Grüne; Manuel Renz; Martin Kaupp; Krzysztof Radacki; Holger Braunschweig; Frank Würthner
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9580 - 9591
a	21.7834 ± 0.0008 Å
b	20.2725 ± 0.0007 Å
c	21.9159 ± 0.0008 Å
α	90°
β	116.475 ± 0.002°
γ	90°
Cell volume	8663.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.2314
Weighted residual factors for all reflections included in the refinement	0.2431
Goodness-of-fit parameter for all reflections included in the refinement	1.148
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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