Information card for entry 4076565

Structure parameters

• Formula: C45 H43 Co N2 O2
• Calculated formula: C45 H43 Co N2 O2
• SMILES: [Co]1234567([c]8(C9OC[C@@H](N=9)C(C)C)[cH]1[c]2(C1=N[C@H](CO1)C(C)C)[cH]3[cH]48)[C]1(=[C]7([C]6(=[C]51c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Cyclopentadienyl 1,2- and 1,3-Disubstituted Cobalt Sandwich Compounds {η5-[MeOC(O)]2C5H3} Co(η4-C4Ph4): Precursors for Sterically Hindered Bidentate Chiral and Achiral Ligands
• Authors of publication: Singh, Nem; Elias, Anil J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 2059
• a: 13.9582 ± 0.0015 Å
• b: 15.3057 ± 0.0017 Å
• c: 17.0851 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3650.1 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No