Information card for entry 4503305

Structure parameters

• Common name: 2,6-Ditertiarybutylfuchsone
• Chemical name: 2,6-Ditertiarybutyl-4-(diphenylmethylene)-cyclohexa-2,5-dienone
• Formula: C27 H30 O
• Calculated formula: C27 H30 O
• SMILES: O=C1C(=CC(=C(c2ccccc2)c2ccccc2)C=C1C(C)(C)C)C(C)(C)C
• Title of publication: Polymorphism in Fuchsones
• Authors of publication: Chandran, Sreekant K.; Nath, Naba K.; Roy, Saikat; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 140
• a: 5.9514 ± 0.0012 Å
• b: 20.416 ± 0.004 Å
• c: 9.1338 ± 0.0018 Å
• α: 90°
• β: 94.53 ± 0.03°
• γ: 90°
• Cell volume: 1106.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No