Information card for entry 4027339

Structure parameters

• Common name: 6-(tert-butyl)-1,3-diphenylfulvene
• Chemical name: 6-(tert-butyl)-1,3-diphenylfulvene
• Formula: C22 H22
• Calculated formula: C22 H22
• SMILES: C1(=CC(c2ccccc2)=CC1=CC(C)(C)C)c1ccccc1
• Title of publication: Synthesis of 1,3-Diphenyl-6-alkyl/aryl-Substituted Fulvene Chromophores: Observation of π-π Interactions in a 6-Pyrene-Substituted 1,3-Diphenylfulvene
• Authors of publication: Andrew J. Peloquin; Rebecca L. Stone; Sarah E. Avila; Erlyn R. Rudico; Christopher B. Horn; Kim A. Gardner; David W. Ball; Jane E. B. Johnson; Scott T. Iacono; Gary J. Balaich
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6371 - 6376
• a: 31.085 ± 0.005 Å
• b: 10.1123 ± 0.0018 Å
• c: 10.3012 ± 0.0018 Å
• α: 90°
• β: 90.279 ± 0.002°
• γ: 90°
• Cell volume: 3238 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No