Information card for entry 4316767

Structure parameters

• Formula: C44 H56 B Fe N7 O P2
• Calculated formula: C44 H56 B Fe N7 O P2
• SMILES: [Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)([P]12CN3CN(CN(C1)C3)C2)([P]12CN3CN(C2)CN(C1)C3)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.OC
• 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: 14.9081 ± 0.0006 Å
• b: 16.0284 ± 0.0007 Å
• c: 17.7016 ± 0.0008 Å
• α: 90°
• β: 100.141 ± 0.002°
• γ: 90°
• Cell volume: 4163.8 ± 0.3 ų
• Cell temperature: 285 ± 2 K
• Ambient diffraction temperature: 285 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1247
• 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