Information card for entry 4314672

Structure parameters

• Formula: C90 H116 B2 Fe N4 O P2
• Calculated formula: C90 H116 B2 Fe N4 O P2
• SMILES: [Fe]123([P](CC=[N]2[C@@H]2CCCC[C@H]2[N]3=CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)([N]#CC)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC
• 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: 12.8806 ± 0.0003 Å
• b: 20.8835 ± 0.0004 Å
• c: 30.1708 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8115.7 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No