Information card for entry 4315241

Structure parameters

• Formula: C22 H23 B2 N7
• Calculated formula: C22 H23 B2 N7
• SMILES: [NH]1(C)[B](n2nccc2)(n2[n]([B]1(n1nccc1)c1ccccc1)ccc2)c1ccccc1
• Title of publication: Fourth Generation Scorpionates: Coordination Behavior of a New Class of Conformationally Flexible Mixed-Donor (Pyrazol-1-yl)borates
• Authors of publication: Elena V. Mutseneck; Susanne Bieller; Michael Bolte; Hans-Wolfram Lerner; Matthias Wagner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3540 - 3552
• a: 9.8415 ± 0.0012 Å
• b: 12.874 ± 0.001 Å
• c: 16.9876 ± 0.0018 Å
• α: 90°
• β: 94.607 ± 0.009°
• γ: 90°
• Cell volume: 2145.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No