Information card for entry 7108505

Structure parameters

• Formula: C41 H54 B Li O4
• Calculated formula: C41 H54 B Li O4
• SMILES: [B]12=c3c4=Cc5c1c(ccc5)C(c1c2c(ccc1)C(c3ccc4)(C)C)(C)C.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Planarized B-Phenylborataanthracene: Structural and Electronic Impacts of Coplanar-Constraint
• Authors of publication: Tomokatsu Kushida; Zhiguo Zhou; Atsushi Wakamiya; Shigehiro Yamaguchi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10715
• a: 10.938 ± 0.016 Å
• b: 34.75 ± 0.03 Å
• c: 57.15 ± 0.06 Å
• α: 90°
• β: 97.81 ± 0.03°
• γ: 90°
• Cell volume: 21521 ± 4 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 5
• 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: 0.1963
• Residual factor for significantly intense reflections: 0.1098
• Weighted residual factors for significantly intense reflections: 0.2654
• Weighted residual factors for all reflections included in the refinement: 0.3531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No