Information card for entry 4085336

Structure parameters

• Formula: C62 H74 Fe Ga I N2 P
• Calculated formula: C62 H73 Fe Ga I N2 P
• SMILES: [C]12(=[CH]3[C]4(=[CH]5C(c6ccccc6)(P1[Ga]1(I)[N](=C(C=C(C)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[Fe]16782345[c]2([c]1([c]6([c]7([c]82C)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: 20.012 ± 0.0002 Å
• b: 13.6296 ± 0.0001 Å
• c: 19.429 ± 0.0001 Å
• α: 90°
• β: 92.066 ± 0.001°
• γ: 90°
• Cell volume: 5295.92 ± 0.07 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No