Information card for entry 4089565

Structure parameters

• Formula: C22 H36 Fe I2 P2 Pd
• Calculated formula: C22 H36 Fe I2 P2 Pd
• SMILES: [Fe]123456789[c]%10([P]([Pd](I)(I)[P]([c]%115[cH]6[cH]7[cH]8[cH]9%11)(C(C)C)C(C)C)(C(C)C)C(C)C)[cH]1[cH]2[cH]3[cH]4%10
• Title of publication: Palladium(II) and Platinum(II) Compounds of 1,1′-Bis(phosphino)metallocene (M = Fe, Ru) Ligands with Metal‒Metal Interactions
• Authors of publication: Gramigna, Kathryn M.; Oria, Jeremy V.; Mandell, Chelsea L.; Tiedemann, Margaret A.; Dougherty, William G.; Piro, Nicholas A.; Kassel, W. Scott; Chan, Benny C.; Diaconescu, Paula L.; Nataro, Chip
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5966
• a: 11.3003 ± 0.001 Å
• b: 17.7584 ± 0.0015 Å
• c: 12.7868 ± 0.0011 Å
• α: 90°
• β: 98.48 ± 0.002°
• γ: 90°
• Cell volume: 2537.9 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No