Information card for entry 7004126

Structure parameters

• Formula: C38 H47 B2 N2 Na O3
• Calculated formula: C38 H47 B2 N2 Na O3
• SMILES: [Na]1([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)C2(B(N(N(B12c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C
• Title of publication: Tuning the electronic properties of cyclopentadienyl analogs with CB2N2 frameworks: 1,2-diphenyl-1,2-diaza-3,5-diborolyl ligands and their alkali metal salts
• Authors of publication: Ly, Hanh V.; Konu, Jari; Parvez, Masood; Roesler, Roland
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 26
• Pages of publication: 3454 - 3460
• a: 9.154 ± 0.005 Å
• b: 14.153 ± 0.005 Å
• c: 13.912 ± 0.007 Å
• α: 90°
• β: 100.47 ± 0.02°
• γ: 90°
• Cell volume: 1772.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No