Information card for entry 4327389

Structure parameters

• Common name: Compound X
• Formula: C23 H21 Fe2 N O7 P2
• Calculated formula: C23 H21 Fe2 N O7 P2
• SMILES: [Fe]12([Fe]3([P]1(CN(CCOC)C[P]23c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• 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: 7.9647 ± 0.0001 Å
• b: 20.4402 Å
• c: 31.0173 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5049.62 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b n a
• Hall space group symbol: -P 2ac 2b
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No