Information card for entry 7034763

Structure parameters

• Formula: C29 H36 Al N
• Calculated formula: C29 H36 Al N
• SMILES: c12ccccc1c1ccccc1[Al]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: 8.0433 ± 0.0003 Å
• b: 12.0138 ± 0.0006 Å
• c: 25.6152 ± 0.0012 Å
• α: 90°
• β: 95.516 ± 0.007°
• γ: 90°
• Cell volume: 2463.75 ± 0.19 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No