Information card for entry 2022829

Structure parameters

• Chemical name: (<i>E</i>,<i>E</i>)-1,3-(3,4:9,10-Dibenzododeca-1,11-diene-5,7-diyne-1,12-\ diyl)benzene
• Formula: C26 H16
• Calculated formula: C26 H16
• SMILES: c12C#CC#Cc3ccccc3/C=C/c3cccc(c3)/C=C/c1cccc2
• Title of publication: Synthesis, optical properties and crystal structure of (E,E)-1,3-(3,4:9,10-dibenzododeca-1,11-diene-5,7-diyne-1,12-diyl)benzene
• Authors of publication: Watanabe, Hikaru; Sato, Takuma; Sumita, Michiki; Shiroyama, Mei; Sugawara, Daichi; Tokuyama, Tomoki; Okuda, Yasuhiro; Wakamatsu, Kan; Akashi, Haruo; Orita, Akihiro
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 8
• Pages of publication: 757 - 761
• a: 4.6034 ± 0.0002 Å
• b: 15.1542 ± 0.0007 Å
• c: 24.1754 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1686.5 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes