Information card for entry 7116821

Structure parameters

• Formula: C28 H25 B N2
• Calculated formula: C28 H25 B N2
• SMILES: c1(C2C(=NN(c3c(C)cccc3C)B2c2ccccc2)c2ccccc2)ccccc1
• Title of publication: Multiple C-H borylation of phenylhydrazones to boron-nitrogen analogues of benzopentalene
• Authors of publication: Cong Ma; Jianying Zhang; Jianfeng Li; Chunming Cui
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5732
• a: 11.268 ± 0.002 Å
• b: 23.152 ± 0.005 Å
• c: 8.5403 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2228 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No