Information card for entry 1507132

Structure parameters

• Formula: C84 H50 O2
• Calculated formula: C84 H50 O2
• SMILES: O1O[C@]2(c3c([C@]41c1c(c5cccc2c45)cccc1)c(c1c2c(ccc1)c1ccccc1c32)c1ccccc1)c1ccccc1.c1cccc2C3(c4ccccc4c4ccccc34)C3=Cc4ccccc4C4(C3=Cc12)c1ccccc1c1ccccc41.O1O[C@@]2(c3c([C@@]41c1c(c5cccc2c45)cccc1)c(c1c2c(ccc1)c1ccccc1c32)c1ccccc1)c1ccccc1.c1cccc2C3(c4ccccc4c4ccccc34)C3=Cc4ccccc4C4(C3=Cc12)c1ccccc1c1ccccc41
• Title of publication: Dimerization of 9-phenylethynylfluorene to di-indeno-naphthacene and dispiro-[fluorene-dihydronaphthacene-fluorene]: an X-ray crystallographic and NMR study.
• Authors of publication: Harrington, Laura E.; Britten, James F.; McGlinchey, Michael J.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 787 - 790
• a: 10.337 ± 0.004 Å
• b: 10.796 ± 0.004 Å
• c: 26.783 ± 0.01 Å
• α: 90.044 ± 0.008°
• β: 98.388 ± 0.009°
• γ: 111.731 ± 0.007°
• Cell volume: 2741.9 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2649
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No