Information card for entry 7059877

Structure parameters

• Formula: C37 H38 Fe P2
• Calculated formula: C37 H38 Fe P2
• SMILES: [Fe]12345(C#CC(C)(C)C)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]4[cH]3[cH]21
• Title of publication: Iron vs. ruthenium: syntheses, structures and IR spectroelectrochemical characterisation of half-sandwich Group 8 acetylide complexes
• Authors of publication: Harrison, Daniel P.; Kumar, Varshini J.; Noppers, Johanna N.; Gluyas, Josef B. G.; Sobolev, Alexandre N.; Moggach, Stephen A.; Low, Paul J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 33
• Pages of publication: 14932 - 14943
• a: 9.907 ± 0.0002 Å
• b: 12.3781 ± 0.0003 Å
• c: 25.5901 ± 0.0007 Å
• α: 91.779 ± 0.002°
• β: 91.683 ± 0.002°
• γ: 101.312 ± 0.002°
• Cell volume: 3073.65 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No