Information card for entry 4082421

Structure parameters

• Formula: C42 H43 Cl2 Co N2 O4 Pd
• Calculated formula: C42 H43 Cl2 Co N2 O4 Pd
• SMILES: [Co]12345678[c]9([cH]1[cH]2[cH]3[cH]49)C1=[N]([Pd]2(c3c([C]45=[C]6([C]7(=[C]84C4=[N]2[C@H](CO4)C(C)C)c2ccccc2)c2ccccc2)cccc3)OC(=O)C)[C@H](CO1)C(C)C.ClCCl
• Title of publication: New Chiral Palladacycles from an Unprecedented Cyclopalladation of Cyclobutadiene-Bound Phenyl Groups of Cobalt Sandwich Compounds
• Authors of publication: Singh, Jatinder; Kumar, Dheeraj; Singh, Nem; Elias, Anil J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 1044
• a: 9.7292 ± 0.0017 Å
• b: 14.665 ± 0.003 Å
• c: 13.281 ± 0.002 Å
• α: 90°
• β: 102.566 ± 0.003°
• γ: 90°
• Cell volume: 1849.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No