Information card for entry 4034164

Structure parameters

• Formula: C81 H20 O2
• Calculated formula: C81 H20 O2
• SMILES: O(C(=C\1C23C4(c5c6c7c2c2c8c3c3c9c4c4c5c5c%10c6c6c7c7c2c2c%11c8c8c3c3c9c9c4c4c5c5c%10c%10c6c6c7c2c2c7c%11c8c8c3c3c9c4c4c5c5c%10c6c2c2c5c4c3c8c72)C21c1ccccc1c1ccccc21)\CCCC)C(=O)C
• Title of publication: Synthesis of Fullerene-Fluorene Dyads through the Platinum-Catalyzed Reactions of [60]Fullerene with 9-Ethynyl-9<i>H</i>-fluoren-9-yl Carboxylates.
• Authors of publication: Yamada, Michio; Takizawa, Mayu; Nukatani, Yoko; Suzuki, Mitsuaki; Maeda, Yutaka
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9025 - 9033
• a: 19.3947 ± 0.0006 Å
• b: 17.2114 ± 0.0005 Å
• c: 25.7129 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8583.2 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No