Information card for entry 4317220

Structure parameters

• Formula: C36 H34 F12 Fe N8 O0 P2 S0
• Calculated formula: C36 H34 F12 Fe N8 P2
• SMILES: [Fe]1234([n]5c(C(N6C=4N(C=C6)C(c4[n]1cccc4)c1[n]2cccc1)c1[n]3cccc1)cccc5)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c1ccccc1C.C(#N)C
• Title of publication: First-Row Transition Metal Complexes of the Strongly Donating Pentadentate Ligand PY4Im
• Authors of publication: Jeremy M. Smith; Jeffrey R. Long
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11223 - 11230
• a: 13.3937 ± 0.0004 Å
• b: 14.74 ± 0.0004 Å
• c: 19.0667 ± 0.0006 Å
• α: 90°
• β: 91.378 ± 0.001°
• γ: 90°
• Cell volume: 3763.12 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No