Information card for entry 7004125

Structure parameters

• Formula: C38 H47 B2 Li N2 O3
• Calculated formula: C38 H47 B2 Li N2 O3
• SMILES: [O]1(CCCC1)[Li]([O]1CCCC1)([O]1CCCC1)C1(C)B(N(N(c2ccccc2)B1c1ccccc1)c1ccccc1)c1ccccc1
• 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: 22.732 ± 0.007 Å
• b: 8.931 ± 0.002 Å
• c: 35.35 ± 0.0011 Å
• α: 90°
• β: 104.183 ± 0.011°
• γ: 90°
• Cell volume: 6958 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No