Information card for entry 4069808

Structure parameters

• Formula: C64 H48 B F24 Fe Ir N P
• Calculated formula: C64 H48 B F24 Fe Ir N P
• SMILES: [Ir]1234([P]([c]56[cH]7[Fe]89%10%11%12%135([c]6([N]1(C)C)[cH]8[cH]79)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Palladium(II), Platinum(II), and Iridium(I) Complexes of 2-Phosphino-1-dimethylaminoferrocenes: A Survey of Structure and Catalysis
• Authors of publication: Metallinos, Costa; Zaifman, Josh; Van Belle, Lori; Dodge, Laura; Pilkington, Melanie
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4534
• a: 12.7697 ± 0.0006 Å
• b: 12.8455 ± 0.0006 Å
• c: 19.8377 ± 0.001 Å
• α: 74.724 ± 0.002°
• β: 76.026 ± 0.003°
• γ: 87.188 ± 0.002°
• Cell volume: 3045.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No