Information card for entry 4309312

Structure parameters

• Formula: C25 H18 Cl2 Fe N6 O2 S2
• Calculated formula: C25 H20 Cl2 Fe N6 O2 S2
• SMILES: [Fe]12345[S](c6c(N3C(=O)c3[n]2ccnc3)cccc6)CC[S]1c1ccccc1N4C(=O)c1[n]5ccnc1.ClCCl
• 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: 9.5082 ± 0.0014 Å
• b: 10.6166 ± 0.0015 Å
• c: 13.924 ± 0.002 Å
• α: 105.886 ± 0.002°
• β: 98.377 ± 0.002°
• γ: 103.353 ± 0.002°
• Cell volume: 1282.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No