Information card for entry 4080864

Structure parameters

• Formula: C40 H38 B O P
• Calculated formula: C40 H38 B O P
• SMILES: [P]1(O[B](c2cccc3c2c1ccc3)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1
• Title of publication: Highly Congested Donor‒Acceptor P‒B Compound: Synthesis and Properties of a BMes2- and a PPh2-Functionalized 1,8-Naphthalene
• Authors of publication: Li, Yu-Fei; Kang, Youngjin; Ko, Soo-Byung; Rao, Yingli; Sauriol, Francoise; Wang, Suning
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 3063
• a: 12.63 ± 0.008 Å
• b: 12.13 ± 0.007 Å
• c: 21.567 ± 0.013 Å
• α: 90°
• β: 105.285 ± 0.007°
• γ: 90°
• Cell volume: 3187 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1954
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No