Information card for entry 4071419

Structure parameters

• Formula: C48 H48 B2 Cl6 Fe2 N4
• Calculated formula: C48 H48 B2 Cl6 Fe2 N4
• SMILES: [B]1(c2ccccc2)([c]23[cH]4[Fe]56789%102([cH]2[cH]5[cH]6[cH]7[cH]82)[c]3([cH]9[cH]4%10)[B]([c]23[cH]4[cH]5[cH]6[c]12[Fe]12783456[cH]3[cH]1[cH]2[cH]7[cH]83)([n]1ccc(N(C)C)cc1)c1ccccc1)[n]1ccc(N(C)C)cc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Examination of the Pyridine Binding to the Bifunctional Lewis Acid B,B′-Diphenyldiboradiferrocene
• Authors of publication: Pakkirisamy, Thilagar; Venkatasubbaiah, Krishnan; Kassel, W. Scott; Rheingold, Arnold L.; Jäkle, Frieder
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3056
• a: 9.9484 ± 0.0004 Å
• b: 10.4634 ± 0.0004 Å
• c: 11.6449 ± 0.0004 Å
• α: 70.117 ± 0.002°
• β: 78.568 ± 0.003°
• γ: 84.032 ± 0.003°
• Cell volume: 1116.41 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No