Information card for entry 1515852

Structure parameters

• Formula: C31 H29 N
• Calculated formula: C31 H29 N
• SMILES: n1c(C#Cc2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cccc1
• 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: 8.3091 ± 0.0002 Å
• b: 10.524 ± 0.0002 Å
• c: 15.4592 ± 0.0003 Å
• α: 80.8186 ± 0.0009°
• β: 74.9937 ± 0.0011°
• γ: 67.8783 ± 0.001°
• Cell volume: 1206.7 ± 0.04 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No