Information card for entry 4315564

Structure parameters

• Formula: C21 H21 B N4
• Calculated formula: C21 H21 B N4
• SMILES: [B]1(N=N#N)(c2c(cccc2)c2c1cccc2)[n]1ccc(cc1)C(C)(C)C
• Title of publication: Synthesis and Structural Characterization of 9-Azido-9-Borafluorene: Monomer and Cyclotrimer of a Borole Azide
• Authors of publication: Sunanda Biswas; Iris M. Oppel; Holger F. Bettinger
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4499 - 4506
• a: 10.7761 ± 0.0005 Å
• b: 13.7559 ± 0.0007 Å
• c: 12.5533 ± 0.0005 Å
• α: 90°
• β: 96.3 ± 0.004°
• γ: 90°
• Cell volume: 1849.6 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No