Information card for entry 7005437

Structure parameters

• Common name: 040029
• Formula: C28 H25 Cl2 Fe N3 S
• Calculated formula: C28 H25 Cl2 Fe N3 S
• SMILES: [Fe]12(Cl)(Cl)[N](=C3C(=[N]1c1c(Sc4ccccc4)cccc1)c1cccc4cccc3c14)CC[N]2(C)C
• 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: 38.587 ± 0.006 Å
• b: 38.587 ± 0.006 Å
• c: 10.062 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12975 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1886
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No