Information card for entry 4068448

Structure parameters

• Formula: C30 H36 Fe P2 S
• Calculated formula: C30 H36 Fe P2 S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)P(=S)(C(C)(C)C)C(C)(C)C)[c]1([cH]5[cH]6[cH]7[cH]81)P(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Characterization, and Electrochemistry of Compounds Containing 1-Diphenylphosphino-1′-(di-tert-butylphosphino)ferrocene (dppdtbpf)
• Authors of publication: Kahn, Sarah L.; Breheney, Meghan K.; Martinak, Sarah L.; Fosbenner, Stephanie M.; Seibert, Ashley R.; Kassel, W. Scott; Dougherty, William G.; Nataro, Chip
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 7
• Pages of publication: 2119
• a: 13.1591 ± 0.0005 Å
• b: 13.9408 ± 0.0006 Å
• c: 14.7454 ± 0.0006 Å
• α: 90°
• β: 94.767 ± 0.002°
• γ: 90°
• Cell volume: 2695.66 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No