Information card for entry 4337120

Structure parameters

• Formula: C9 H10 B Be Br N6
• Calculated formula: C9 H10 B Be Br N6
• SMILES: Br[Be]12[n]3n([BH](n4[n]1ccc4)n1[n]2ccc1)ccc3
• Title of publication: Synthesis and Characterization of Heteroleptic 1-Tris(pyrazolyl)borate Beryllium Complexes.
• Authors of publication: Naglav, Dominik; Bläser, Dieter; Wölper, Christoph; Schulz, Stephan
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 1241 - 1249
• a: 7.7158 ± 0.0002 Å
• b: 12.6696 ± 0.0003 Å
• c: 13.1953 ± 0.0003 Å
• α: 90°
• β: 100.189 ± 0.001°
• γ: 90°
• Cell volume: 1269.58 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0303
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No