Information card for entry 7059879

Structure parameters

• Formula: C40 H36 Fe O P2
• Calculated formula: C40 H36 Fe O P2
• SMILES: [Fe]12345(C#Cc6ccc(OC)cc6)([cH]6[cH]1[cH]2[cH]3[cH]46)[P](CC[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.4107 ± 0.0001 Å
• b: 17.3043 ± 0.0003 Å
• c: 39.0246 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6354.98 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No