Information card for entry 7111322

Structure parameters

• Formula: C27 H39 B N2
• Calculated formula: C27 H39 B N2
• SMILES: N1(C(N(C=C1)c1c(cc(cc1C)C)C)=[B](CC)(CC)CC)c1c(cc(cc1C)C)C
• Title of publication: Synthesis and reactivity of triethylborane adduct of N-heterocyclic carbene: versatile synthons for synthesis of N-heterocyclic carbene complexes
• Authors of publication: Yamaguchi, Yoshitaka; Kashiwabara, Taigo; Ogata, Kenichi; Miura, Yumiko; Nakamura, Yoshiyuki; Kobayashi, Kimiko; Ito, Takashi
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 19
• Pages of publication: 2160 - 2161
• a: 16.929 ± 0.01 Å
• b: 17.29 ± 0.01 Å
• c: 8.511 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2491 ± 3 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.464
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No