Information card for entry 4301705

Structure parameters

• Formula: C46 H47 Cu Fe N2 O2 P2
• Calculated formula: C46 H45 Cu Fe N2 O2 P2
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)[c]34[Fe]56789%10%11([c]%12([P]1(c1ccccc1)c1ccccc1)[cH]7[cH]%11[cH]8[cH]%10%12)[cH]([cH]35)[cH]6[cH]49)OC1=CC(=O)C(NC(C)C)=CC1=[N]2C(C)C
• Title of publication: Synthesis of Bis(phosphinoferrocenyl) Copper Complexes from Zwitterionic Quinonoid Ligands and Their Structural and Redox Properties
• Authors of publication: Pierre Braunstein; Denis Bubrin; Biprajit Sarkar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2534 - 2540
• a: 10.488 ± 0.002 Å
• b: 23.362 ± 0.004 Å
• c: 16.579 ± 0.003 Å
• α: 90°
• β: 98.6 ± 0.017°
• γ: 90°
• Cell volume: 4016.5 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1134
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.737
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No