Information card for entry 4503095

Structure parameters

• Chemical name: 2,6-bis(ethynyl)pyrazabole
• Formula: C10 H10 B2 N4
• Calculated formula: C10 H10 B2 N4
• SMILES: [BH2]1[n]2cc(C#C)cn2[BH2][n]2cc(C#C)cn12
• Title of publication: The Boat Conformation in Pyrazaboles. A Theoretical and Experimental Study†
• Authors of publication: Cavero, Emma; Giménez, Raquel; Uriel, Santiago; Beltrán, Eduardo; Serrano, José Luis; Alkorta, Ibon; Elguero, José
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 838
• a: 4.237 ± 0.001 Å
• b: 15.905 ± 0.003 Å
• c: 8.414 ± 0.001 Å
• α: 90°
• β: 92.02 ± 0.01°
• γ: 90°
• Cell volume: 566.66 ± 0.18 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No