Information card for entry 1571639

Structure parameters

• Formula: C47 H38
• Calculated formula: C47 H38
• SMILES: C1(c2c(c3c1c1c(c4c3ccc(c4)C)cc(cc1)C)c1c(c3c2ccc(c3)C)cc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Copper-catalysed perarylation of cyclopentadiene: synthesis of hexaarylcyclopentadienes.
• Authors of publication: Gisbert, Yohan; Simón Marqués, Pablo; Baccini, Caterina; Abid, Seifallah; Saffon-Merceron, Nathalie; Rapenne, Gwénaël; Kammerer, Claire
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 9127 - 9137
• a: 10.6181 ± 0.0005 Å
• b: 10.9815 ± 0.0006 Å
• c: 16.4791 ± 0.0009 Å
• α: 100.65 ± 0.002°
• β: 106.059 ± 0.0019°
• γ: 91.5785 ± 0.0019°
• Cell volume: 1808.41 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No