Information card for entry 4316872

Structure parameters

• Formula: C22 H32 Fe P2 Se2
• Calculated formula: C22 H32 Fe P2 Se2
• SMILES: [Fe]12345678([c]9(P%10(=[Se])[C@H](C)CC[C@H]%10C)[cH]1[cH]2[cH]3[cH]49)[c]1(P2(=[Se])[C@H](C)CC[C@H]2C)[cH]5[cH]6[cH]7[cH]81
• Title of publication: Electrochemistry of 1,1'-Bis(2,4-dialkylphosphetanyl)ferrocene and 1,1'-Bis(2,5-dialkylphospholanyl)ferrocene Ligands: Free Phosphines, Metal Complexes, and Chalcogenides
• Authors of publication: Chelsea L. Mandell; Shannon S. Kleinbach; William G. Dougherty; W. Scott Kassel; Chip Nataro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9718 - 9727
• a: 7.7251 ± 0.001 Å
• b: 12.5474 ± 0.0016 Å
• c: 12.373 ± 0.0016 Å
• α: 90°
• β: 103.315 ± 0.004°
• γ: 90°
• Cell volume: 1167.1 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No