Information card for entry 7109776

Structure parameters

• Formula: C74 H48 N2
• Calculated formula: C74 H48 N2
• SMILES: C1=C=C(C#CC(=C=C=C(C#CC(=C=C=C(C#CC=1c1c2ccccc2n(c1c1ccccc1)CC)c1ccccc1)c1ccccc1)c1c2ccccc2n(c1c1ccccc1)CC)c1ccccc1)c1ccccc1
• Title of publication: Enhanced π-frustration in carbo-benzenic chromophores
• Authors of publication: Baglai, Iaroslav; Maraval, Valérie; Bijani, Christian; Saffon-Merceron, Nathalie; Voitenko, Zoia; Volovenko, Yulian M.; Chauvin, Remi
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 75
• Pages of publication: 8374 - 8376
• a: 9.095 ± 0.002 Å
• b: 26.61 ± 0.007 Å
• c: 11.307 ± 0.003 Å
• α: 90°
• β: 110.389 ± 0.014°
• γ: 90°
• Cell volume: 2565.1 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No