Information card for entry 1540604

Structure parameters

• Formula: C15 H13 B N4
• Calculated formula: C15 H13 B N4
• SMILES: n12cc(cc2cccc1)B1NN=C(N1)c1ccccc1
• Title of publication: Condensation-Driven Assembly of Boron-Containing Bis(Heteroaryl) Motifs Using a Linchpin Approach.
• Authors of publication: Adachi, Shinya; Liew, Sean K.; Lee, C. Frank; Lough, Alan; He, Zhi; Denis, Jeffrey D St; Poda, Gennady; Yudin, Andrei K.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5594 - 5597
• a: 10.6778 ± 0.0003 Å
• b: 8.9179 ± 0.0002 Å
• c: 27.039 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2574.75 ± 0.11 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No