Information card for entry 4071420

Structure parameters

• Formula: C50 H52 B2 Fe2 N2
• Calculated formula: C50 H52 B2 Fe2 N2
• SMILES: [B]1([c]23[c]4([cH]5[Fe]6789%1034([cH]2[cH]5%10)[cH]2[cH]6[cH]7[cH]8[cH]92)[B]([c]23[c]41[cH]1[cH]5[cH]2[Fe]26783415[cH]1[cH]2[cH]6[cH]7[cH]81)([n]1ccc(cc1)C(C)(C)C)c1ccccc1)([n]1ccc(cc1)C(C)(C)C)c1ccccc1
• 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: 28.2223 ± 0.0018 Å
• b: 8.3188 ± 0.0005 Å
• c: 21.8954 ± 0.0014 Å
• α: 90°
• β: 127.686 ± 0.001°
• γ: 90°
• Cell volume: 4068.1 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No