Information card for entry 4068450

Structure parameters

• Formula: C30 H36 Fe P2 S Se
• Calculated formula: C30 H36 Fe P2 S Se
• SMILES: [Fe]12345678([c]9(P(=S)(C(C)(C)C)C(C)(C)C)[cH]1[cH]2[cH]3[cH]49)[c]1(P(=[Se])(c2ccccc2)c2ccccc2)[cH]5[cH]6[cH]7[cH]81
• 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: 14.021 ± 0.0002 Å
• b: 15.7391 ± 0.0002 Å
• c: 25.84 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5702.32 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No