Information card for entry 4089559

Structure parameters

• Formula: C53 H69 B2 Cl2 F8 Fe P3 Pd
• Calculated formula: C53 H69 B2 Cl2 F8 Fe P3 Pd
• SMILES: [Fe]123456789%10[Pd]([P]([c]%111[cH]5[cH]4[cH]3[cH]2%11)(C1CCCCC1)C1CCCCC1)([P]([c]16[cH]%10[cH]9[cH]8[cH]71)(C1CCCCC1)C1CCCCC1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 12.7854 ± 0.0008 Å
• b: 12.8171 ± 0.0008 Å
• c: 17.1444 ± 0.0013 Å
• α: 84.688 ± 0.002°
• β: 83.017 ± 0.003°
• γ: 73.353 ± 0.002°
• Cell volume: 2666.8 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1554
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No