Information card for entry 7107955

Structure parameters

• Formula: C50 H50 B2 Cl4 Fe2 N6
• Calculated formula: C50 H50 B2 Cl4 Fe2 N6
• SMILES: [Fe]1234([n]5c([B](c6[n]1cccc6)(c1[n]2cccc1)c1ccc(cc1)C(C)(C)C)cccc5)[n]1c([B](c2[n]3cccc2)(c2[n]4cccc2)c2ccc(cc2)C(C)(C)C)cccc1.[Fe](Cl)(Cl)(Cl)[Cl-]
• Title of publication: The elusive tripodal tris(2-pyridyl)borate ligand: a strongly coordinating tetraarylborate
• Authors of publication: Chengzhong Cui; Roger A. Lalancette; Frieder Jakle
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6930
• a: 27.5963 ± 0.0005 Å
• b: 12.7473 ± 0.0002 Å
• c: 13.6801 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4812.36 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No