Information card for entry 4309313

Structure parameters

• Formula: C26 H20 Fe N4 O2 S2
• Calculated formula: C26 H20 Fe N4 O2 S2
• SMILES: [Fe]12345[S](c6c(N3C(=O)c3[n]2cccc3)cccc6)CC[S]1c1ccccc1N4C(=O)c1[n]5cccc1
• Title of publication: Bivalent and Trivalent Iron Complexes of Acyclic Hexadentate Ligands Providing Pyridyl/Pyrazine-Amide-Thioether Coordination
• Authors of publication: Akhilesh Kumar Singh; Rabindranath Mukherjee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5813 - 5819
• a: 10.637 ± 0.0009 Å
• b: 14.0882 ± 0.0011 Å
• c: 15.7578 ± 0.0013 Å
• α: 90°
• β: 108.318 ± 0.001°
• γ: 90°
• Cell volume: 2241.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0469
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No