Information card for entry 7034764

Structure parameters

• Formula: C29 H36 B N
• Calculated formula: C29 H36 B N
• SMILES: c12ccccc1c1ccccc1[B]12c2c(cc(cc2C[N]1(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and characterization of heterofluorenes containing four-coordinated group 13 elements: theoretical and experimental analyses and comparison of structures, optical properties and electronic states.
• Authors of publication: Matsumoto, Takuya; Tanaka, Kazuo; Tanaka, Kazuyoshi; Chujo, Yoshiki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 8697 - 8707
• a: 8.1338 ± 0.0011 Å
• b: 11.689 ± 0.0015 Å
• c: 13.3458 ± 0.0018 Å
• α: 107.085 ± 0.008°
• β: 95.758 ± 0.007°
• γ: 92.208 ± 0.007°
• Cell volume: 1203.7 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No