Information card for entry 4029562

Structure parameters

• Common name: compound 2
• Chemical name: 9-(2,4,6-trimethylbenzyl)-9H-fluorene
• Formula: C23 H22
• Calculated formula: C23 H22
• SMILES: c12ccccc1c1ccccc1C2Cc1c(cc(cc1C)C)C
• Title of publication: Correlated rotations in benzylfluorene derivatives: structure, conformation, and stereodynamics.
• Authors of publication: Casarini, Daniele; Lunazzi, Lodovico; Mazzanti, Andrea
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2811 - 2818
• a: 10.134 ± 0.002 Å
• b: 15.891 ± 0.003 Å
• c: 11.545 ± 0.002 Å
• α: 90°
• β: 112.882 ± 0.002°
• γ: 90°
• Cell volume: 1712.9 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 2
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No