Information card for entry 4316766

Structure parameters

• Formula: C23 H43 F6 Fe N9 O P4
• Calculated formula: C23 H41 F6 Fe N9 O P4
• SMILES: [Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)([P]12CN3CN(C1)CN(C2)C3)([P]12CN3CN(C1)CN(C2)C3)[P]12CN3CN(C1)CN(C2)C3.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Iron(II) and Ruthenium(II) Complexes Containing P, N, and H Ligands: Structure, Spectroscopy, Electrochemistry, and Reactivity
• Authors of publication: Jinzhu Chen; David J. Szalda; Etsuko Fujita; Carol Creutz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9380 - 9391
• a: 10.6307 ± 0.0002 Å
• b: 15.363 ± 0.0003 Å
• c: 18.6298 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3042.61 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No