Information card for entry 4339025

Structure parameters

• Formula: C14 H17 B2 N4 Na
• Calculated formula: C14 H17 B2 N4 Na
• SMILES: [Na+].N1(NC)B([N-]N(B1c1ccccc1)C)c1ccccc1
• Title of publication: Revisiting the 1,2,4-triaza-3,5-diborolyl ligand: sigma and pi coordination modes in the alkali metal and rhodium complexes of a planar, 6-pi-electron B2N3- ring.
• Authors of publication: Ly, Hanh V.; Chow, Joanna H.; Parvez, Masood; McDonald, Robert; Roesler, Roland
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 9303 - 9311
• a: 13.419 ± 0.007 Å
• b: 10.143 ± 0.005 Å
• c: 11.526 ± 0.008 Å
• α: 90°
• β: 99.82 ± 0.03°
• γ: 90°
• Cell volume: 1545.8 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1458
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No