Information card for entry 4515720

Structure parameters

• Formula: C29 H55 Fe N3 P2 Si2
• Calculated formula: C29 H55 Fe N3 P2 Si2
• SMILES: [Fe]12([P](N(c3[n]1c(N([P]2(C(C)C)C(C)C)C)ccc3)C)(C(C)C)C(C)C)(C#C[Si](C)(C)C)C#C[Si](C)(C)C
• Title of publication: Iron(II) Bis(acetylide) Complexes as Key Intermediates in the Catalytic Hydrofunctionalization of Terminal Alkynes
• Authors of publication: Gorgas, Nikolaus; Stöger, Berthold; Veiros, Luis F.; Kirchner, Karl
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 7973
• a: 12.7712 ± 0.0011 Å
• b: 19.068 ± 0.0014 Å
• c: 15.4049 ± 0.0012 Å
• α: 90°
• β: 110.526 ± 0.002°
• γ: 90°
• Cell volume: 3513.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0672
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No