Information card for entry 4336274

Structure parameters

• Formula: C46 H44 B Fe O5 P3
• Calculated formula: C46 H44 B Fe O5 P3
• SMILES: [Fe]([P]1=P(C[B](C[P+]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O].O(CC)CC
• Title of publication: Synthesis of Zwitterionic Triphosphenium Transition Metal Complexes: A Boron Atom Makes The Difference
• Authors of publication: Jonathan W. Dube; Charles L. B. Macdonald; Bobby D. Ellis; Paul J. Ragogna
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11438 - 11449
• a: 41.905 ± 0.01 Å
• b: 9.3403 ± 0.0016 Å
• c: 21.16 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8282 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No