Information card for entry 4071418

Structure parameters

• Formula: C41 H39 B2 Fe2 N
• Calculated formula: C41 H39 B2 Fe2 N
• SMILES: [B]1([c]23[c]4(B([c]56[c]71[cH]1[cH]8[cH]5[Fe]59%10%116718[cH]1[cH]5[cH]9[cH]%10[cH]%111)c1ccccc1)[cH]1[cH]5[cH]2[Fe]26783415[cH]1[cH]2[cH]6[cH]7[cH]81)(c1ccccc1)[n]1ccc(cc1)C(C)(C)C
• 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: 9.5763 ± 0.0006 Å
• b: 19.3314 ± 0.0012 Å
• c: 17.4565 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3231.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No