Information card for entry 4314671

Structure parameters

• Formula: C58 H80 B2 F4 Fe N4 P2
• Calculated formula: C58 H80 B2 F4 Fe N4 P2
• SMILES: [Fe]123([P](CC=[N]2CC[N]3=CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.2526 ± 0.0004 Å
• b: 15.1535 ± 0.0005 Å
• c: 16.1628 ± 0.0005 Å
• α: 96.505 ± 0.002°
• β: 90.118 ± 0.002°
• γ: 90.36 ± 0.002°
• Cell volume: 2738.21 ± 0.16 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0677
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No