Information card for entry 1515856

Structure parameters

• Formula: C61 H61 Cl8 N O4
• Calculated formula: C57 H53 N O4
• SMILES: COc1cc(C)c(c(c1)C)c1cccc(c1C#Cc1ccc(cc1)C#Cc1c(cccc1c1c(C)cc(cc1C)OC)c1c(C)cc(cc1C)OC)c1c(C)cc(cc1C)OC
• 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: 9.5501 ± 0.0002 Å
• b: 11.9607 ± 0.0003 Å
• c: 13.4618 ± 0.0003 Å
• α: 85.7591 ± 0.0015°
• β: 88.837 ± 0.0013°
• γ: 71.1797 ± 0.0013°
• Cell volume: 1451.48 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2264
• Weighted residual factors for all reflections included in the refinement: 0.2454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No