Information card for entry 2203271

Structure parameters

• Chemical name: 1,3-Di-tert-butyl-6-phenylethynyl-fulvene
• Formula: C22 H26
• Calculated formula: C22 H26
• SMILES: C1(=CC(=CC\1=C/C#Cc1ccccc1)C(C)(C)C)C(C)(C)C
• Title of publication: 1,3-Di-<i>tert</i>-butyl-6-(phenylethynyl)fulvene
• Authors of publication: Jones, Peter G.; Berger, Harald; Bubenitschek, Peter; Hopf, Henning
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o444 - o445
• a: 6.518 ± 0.002 Å
• b: 28.543 ± 0.006 Å
• c: 10.194 ± 0.002 Å
• α: 90°
• β: 106.19 ± 0.03°
• γ: 90°
• Cell volume: 1821.3 ± 0.8 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes