Information card for entry 1558770

Structure parameters

• Formula: C21 H28 B N
• Calculated formula: C21 H28 B N
• SMILES: B1(N(C(=C(C=C1)C#CC)C)C(C)(C)C)c1c(cc(cc1C)C)C
• Title of publication: Diverse Ring-Opening Reactions of Rhodium η4-Azaborete Complexes
• Authors of publication: Heß, Merlin; Stennett, Thomas; Fantuzzi, Felipe; Bertermann, Rüdiger; Schock, Marvin; Schäfer, Marius; Thiess, Torsten; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 12.67 ± 0.008 Å
• b: 11.135 ± 0.006 Å
• c: 13.004 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1834.6 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No