Information card for entry 1503862

Structure parameters

• Formula: C52 H38
• Calculated formula: C52 H38
• SMILES: c1(c2c(c3c(ccc(c3c(c2c(cc1)c1ccccc1)c1ccc(C)cc1)c1ccccc1)c1ccccc1)c1ccc(C)cc1)c1ccccc1
• Title of publication: Convenient synthesis of tetra- and hexaarylanthracenes by means of RuH2(CO)(PPh3)3-catalyzed C-H arylation of anthraquinone with arylboronates.
• Authors of publication: Kitazawa, Kentaroh; Kochi, Takuya; Sato, Mitsuo; Kakiuchi, Fumitoshi
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1951 - 1954
• a: 14.8 ± 0.006 Å
• b: 14.463 ± 0.006 Å
• c: 16.996 ± 0.007 Å
• α: 90°
• β: 90.6671 ± 0.0018°
• γ: 90°
• Cell volume: 3638 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No