Information card for entry 7021395

Structure parameters

• Formula: C36 H40 B Cl N2
• Calculated formula: C36 H40 B Cl N2
• SMILES: ClB1N(C2=C(N1c1c(cccc1C(C)C)C(C)C)c1c3c2cccc3ccc1)c1c(cccc1C(C)C)C(C)C
• Title of publication: Boron complexes of redox-active diimine ligand.
• Authors of publication: Fedushkin, Igor L.; Markina, Olga V.; Lukoyanov, Anton N.; Morozov, Alexander G.; Baranov, Evgenii V.; Maslov, Maxim O.; Ketkov, Sergey Yu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 7952 - 7961
• a: 12.9857 ± 0.0016 Å
• b: 19.268 ± 0.002 Å
• c: 13.4096 ± 0.0017 Å
• α: 90°
• β: 110.856 ± 0.002°
• γ: 90°
• Cell volume: 3135.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1548
• Residual factor for significantly intense reflections: 0.1287
• Weighted residual factors for significantly intense reflections: 0.3196
• Weighted residual factors for all reflections included in the refinement: 0.3389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No