Information card for entry 1515858

Structure parameters

• Formula: C82 H70 O4
• Calculated formula: C82 H70 O4
• SMILES: O(c1ccc(c2cc(c(c3c(c(ccc3)c3c(cc(cc3C)c3ccc(OC)cc3)C)C#Cc3ccc(cc3)C#Cc3c(cccc3c3c(cc(cc3C)c3ccc(OC)cc3)C)c3c(cc(cc3C)c3ccc(OC)cc3)C)c(c2)C)C)cc1)C
• Title of publication: Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors
• Authors of publication: Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 102
• a: 29.4698 ± 0.0004 Å
• b: 13.9924 ± 0.0002 Å
• c: 16.0684 ± 0.0002 Å
• α: 90°
• β: 102.496 ± 0.0008°
• γ: 90°
• Cell volume: 6468.88 ± 0.15 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 3
• 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: 0.1338
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.2297
• Weighted residual factors for all reflections included in the refinement: 0.2708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No