Information card for entry 4082422

Structure parameters

• Formula: C46 H46 Co I N2 O2 Pd
• Calculated formula: C46 H46 Co I N2 O2 Pd
• SMILES: [Pd]12(c3c([C]45[Co]6789%10%11([c]%12(C%13=[N]1[C@H](CO%13)C(C)C)[cH]6[cH]7[cH]8[cH]9%12)[C]=4(C1=[N]2[C@H](CO1)C(C)C)[C]%11(=[C]5%10c1ccccc1)c1ccccc1)cccc3)I.Cc1ccccc1
• 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: 13.1937 ± 0.0015 Å
• b: 13.586 ± 0.0015 Å
• c: 22.268 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3991.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0207
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No