Information card for entry 4106185

Structure parameters

• Common name: 1,6-bis-(4-hydroxyphenyl)-3-hexen-1,5-diyne
• Formula: C24 H24 O2
• Calculated formula: C24 H24 O2
• SMILES: C(=C(C#Cc1ccc(O)cc1)\CCC)(\C#Cc1ccc(O)cc1)CCC
• Title of publication: Control of Self-Assembly of a 3-Hexen-1,5-diyne Derivative: Toward Soft Materials with an Aggregation-Induced Enhancement in Emission
• Authors of publication: Ana Pérez; José Luis Serrano; Teresa Sierra; Alfredo Ballesteros; Diana de Saá; José Barluenga
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8110 - 8113
• a: 18.5892 ± 0.0003 Å
• b: 18.5892 ± 0.0003 Å
• c: 5.4184 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1621.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.2007
• Weighted residual factors for all reflections included in the refinement: 0.2357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No