Information card for entry 4085333

Structure parameters

• Formula: C35 H38 Fe N P
• Calculated formula: C35 H38 Fe N P
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]16782345[C]2(=[CH]1C6([CH]7=[C]8(c1ccccc1)P2N(C)C)c1ccccc1)c1ccccc1)C)C)C)C
• 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: 17.6804 ± 0.0005 Å
• b: 18.1961 ± 0.0005 Å
• c: 18.5988 ± 0.0006 Å
• α: 102.503 ± 0.002°
• β: 90.002 ± 0.002°
• γ: 101.497 ± 0.002°
• Cell volume: 5718.6 ± 0.3 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No