Information card for entry 2206100

Structure parameters

• Chemical name: 1,2-Dimethyl-4,5-bis(phenylethynyl)benzene
• Formula: C24 H18
• Calculated formula: C24 H18
• SMILES: Cc1cc(C#Cc2ccccc2)c(cc1C)C#Cc1ccccc1
• Title of publication: 1,2-Dimethyl-4,5-bis(phenylethynyl)benzene
• Authors of publication: Nengfang She; Huizhen Guo; Yitao Li; Anxin Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1790 - o1792
• a: 11.735 ± 0.002 Å
• b: 12.964 ± 0.003 Å
• c: 11.82 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1798.2 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 2
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes