Information card for entry 1540668

Structure parameters

• Formula: C41 H39 Cr Fe3 O5 P
• Calculated formula: C41 H39 Cr Fe3 O5 P
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)CC[P]([Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(CC[c]12[Fe]3456789([cH]%10[cH]3[cH]4[cH]5[cH]6%10)[cH]1[cH]7[cH]8[cH]29)CC[c]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]3[cH]8[cH]29
• Title of publication: Group 6 metal pentacarbonyl complexes of air-stable primary, secondary, and tertiary ferrocenylethylphosphines.
• Authors of publication: Rabiee Kenaree, Amir; Sauvé, Ethan R; Ragogna, Paul J.; Gilroy, Joe B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2859 - 2867
• a: 20.142 ± 0.003 Å
• b: 15.184 ± 0.002 Å
• c: 25.001 ± 0.006 Å
• α: 90°
• β: 104.581 ± 0.009°
• γ: 90°
• Cell volume: 7400 ± 2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No