Information card for entry 4083793

Structure parameters

• Formula: C27 H46 B2 Cl2 F8 Fe O0 P2 Se2
• Calculated formula: C27 H46 B2 Cl2 F8 Fe P2 Se2
• SMILES: [Se]1[Se][P+]([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([P+]1(C(C)(C)C)C(C)(C)C)[cH]7[cH]8[cH]9[cH]%102)(C(C)(C)C)C(C)(C)C.ClCCl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Anodic Electrochemistry of Free and Coordinated 1,1‘-Bis(di-tert-butylphosphino)ferrocene
• Authors of publication: Blanco, Fawn N.; Hagopian, Laura E.; McNamara, William R.; Golen, James A.; Rheingold, Arnold L.; Nataro, Chip
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 18
• Pages of publication: 4292
• a: 12.0758 ± 0.0013 Å
• b: 15.8867 ± 0.0017 Å
• c: 18.513 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3551.6 ± 0.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 9
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No