Information card for entry 7153361

Structure parameters

• Formula: C38 H32
• Calculated formula: C38 H32
• SMILES: c1ccccc1C#CC1(c2ccccc2C(=C1/C(=C\1CCC1)c1ccccc1)C1CCC1)c1ccccc1
• Title of publication: Unexpected iron(III) chloride-catalysed dimerisation of 1,1,3-trisubstituted-prop-2-yn-1-ols as an expedient route to highly conjugated indenes.
• Authors of publication: Rao, Weidong; Chan, Philip Wai Hong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 4016 - 4025
• a: 15.1281 ± 0.0004 Å
• b: 18.3334 ± 0.0006 Å
• c: 19.8424 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5503.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No