Information card for entry 7108504

Structure parameters

• Formula: C43 H58 B K N2 O6
• Calculated formula: C43 H58 B K N2 O6
• SMILES: [B]12=c3c4=Cc5c1c(ccc5)C(c1c2c(ccc1)C(c3ccc4)(C)C)(C)C.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9
• 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: 23.898 ± 0.008 Å
• b: 18.387 ± 0.004 Å
• c: 18.78 ± 0.02 Å
• α: 90°
• β: 104.083 ± 0.017°
• γ: 90°
• Cell volume: 8004 ± 9 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 6
• 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: 0.1357
• Residual factor for significantly intense reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.2467
• Weighted residual factors for all reflections included in the refinement: 0.2771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No