Information card for entry 4104689

Structure parameters

• Formula: C33 H41 B N2 O
• Calculated formula: C33 H41 B N2 O
• SMILES: B1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(=O)c1ccccc1
• Title of publication: Chemistry of Boryllithium: Synthesis, Structure, and Reactivity
• Authors of publication: Yasutomo Segawa; Yuta Suzuki; Makoto Yamashita; Kyoko Nozaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 9600 - 9600
• a: 12.66 ± 0.006 Å
• b: 15.48 ± 0.008 Å
• c: 14.755 ± 0.007 Å
• α: 90°
• β: 90.479 ± 0.002°
• γ: 90°
• Cell volume: 2892 ± 2 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No