Information card for entry 4029561

Structure parameters

• Common name: compound 4
• Chemical name: 9-(2-methyl-benzyl)-9H-fluorene
• Formula: C21 H18
• Calculated formula: C21 H18
• SMILES: c12ccccc1c1ccccc1C2Cc1c(cccc1)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: 14.3622 ± 0.0014 Å
• b: 5.5496 ± 0.0006 Å
• c: 18.7361 ± 0.0019 Å
• α: 90°
• β: 95.155 ± 0.001°
• γ: 90°
• Cell volume: 1487.3 ± 0.3 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: 0.0507
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No