Information card for entry 4327504

Structure parameters

• Chemical name: Iron bis(bis(dimethylphosphino)ethane)acetonitrilechloride
• Formula: C38 H55 B Cl Fe N P4
• Calculated formula: C38 H55 B Cl Fe N P4
• SMILES: [Fe]12(Cl)([P](CC[P]1(C)C)(C)C)([P](CC[P]2(C)C)(C)C)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Structure of Singly Bridged and Doubly Bridged [MoFe3S4] Double Cubanes with Bidentate Phosphine Ligands
• Authors of publication: Jaehong Han; Dimitri Coucouvanis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2738 - 2746
• a: 14.781 ± 0.003 Å
• b: 14.847 ± 0.003 Å
• c: 18.49 ± 0.004 Å
• α: 90°
• β: 94.75 ± 0.03°
• γ: 90°
• Cell volume: 4043.8 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.1042
• Weighted residual factors for significantly intense reflections: 0.3264
• Weighted residual factors for all reflections included in the refinement: 0.3432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.624
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No