Crystallography Open Database

Information card for entry 4106279

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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

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106279.cif
178808	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/62.	4106279.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106279.cif
53077	2012-04-17	cif/ Adding structures of 4106279 via cif-deposit CGI script.	4106279.cif