Information card for entry 4327388

Structure parameters

• Common name: km2403
• Formula: C23 H22 B F4 Fe2 N O7 P2
• Calculated formula: C23 H22 B F4 Fe2 N O7 P2
• SMILES: [Fe]12([Fe]3([P]1(c1ccccc1)C[NH+](C[P]23c1ccccc1)CCOC)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: Di-Iron Aza Diphosphido Complexes: Mimics for the Active Site of Fe-Only Hydrogenase, and Effects of Changing the Coordinating Atoms of the Bridging Ligand in [Fe2{μ-(ECH2)2NR}(CO)6]
• Authors of publication: Pankaj Das; Jean-François Capon; Frédéric Gloaguen; François Y. Pétillon; Philippe Schollhammer; Jean Talarmin; Kenneth W. Muir
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8203 - 8205
• a: 8.9407 ± 0.0003 Å
• b: 30.1453 ± 0.001 Å
• c: 11.2557 ± 0.0003 Å
• α: 90°
• β: 112.167°
• γ: 90°
• Cell volume: 2809.42 ± 0.15 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No