Information card for entry 4085335

Structure parameters

• Formula: C33 H33 Fe P
• Calculated formula: C33 H33 Fe P
• SMILES: [C]12(=[CH]3C4([CH]5=[C](c6ccccc6)(P1)[Fe]16782345[c]2([c]8([c]7([c]6([c]12C)C)C)C)C)c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Structure, and Reactivity of Pentamethylcyclopentadienyl 2,4,6-Triphenylphosphinine Iron Complexes
• Authors of publication: Rezaei Rad, Babak; Chakraborty, Uttam; Mühldorf, Bernd; Sklorz, Julian A. W.; Bodensteiner, Michael; Müller, Christian; Wolf, Robert
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 3
• Pages of publication: 622
• a: 11.9388 ± 0.0002 Å
• b: 16.8436 ± 0.0002 Å
• c: 13.23897 ± 0.00018 Å
• α: 90°
• β: 106.858 ± 0.0016°
• γ: 90°
• Cell volume: 2547.85 ± 0.07 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0469
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No