Information card for entry 7005436

Structure parameters

• Common name: 040028
• Formula: C42 H43 Cl2 Fe N4 P
• Calculated formula: C42 H43 Cl2 Fe N4 P
• SMILES: [Fe]12([P](CC[N]1=C1C(=[N]2c2c(cccc2C(C)C)C(C)C)c2cccc3cccc1c23)(c1ccccc1)c1ccccc1)(Cl)Cl.CC#N.CC#N
• Title of publication: Alternatives to pyridinediimine ligands: syntheses and structures of metal complexes supported by donor-modified alpha-diimine ligands.
• Authors of publication: Schmiege, Benjamin M.; Carney, Michael J.; Small, Brooke L.; Gerlach, Deidra L.; Halfen, Jason A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 24
• Pages of publication: 2547 - 2562
• a: 10.69 ± 0.002 Å
• b: 30.399 ± 0.006 Å
• c: 11.998 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3898.9 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No