Information card for entry 4314669

Structure parameters

• Formula: C40 H34 Br2 Fe2 N2 P2 S2
• Calculated formula: C40 H34 Br2 Fe2 N2 P2 S2
• SMILES: C1C=[N]2c3ccccc3[S]3[Fe]452([P]1(c1ccccc1)c1ccccc1)[N](=CC[P]4(c1ccccc1)c1ccccc1)c1ccccc1[S]5[Fe]3(Br)Br
• Title of publication: Template Synthesis of Iron(II) Complexes Containing Tridentate P-N-S, P-N-P, P-N-N, and Tetradentate P-N-N-P Ligands
• Authors of publication: Paraskevi O. Lagaditis; Alexandre A. Mikhailine; Alan J. Lough; Robert H. Morris
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1094 - 1102
• a: 18.1997 ± 0.0007 Å
• b: 14.2222 ± 0.0004 Å
• c: 15.3805 ± 0.0006 Å
• α: 90°
• β: 109.704 ± 0.002°
• γ: 90°
• Cell volume: 3748 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No