Information card for entry 4518496

Structure parameters

• Formula: C31 H28 Au Cl4 Fe3 P
• Calculated formula: C31 H28 Au Cl4 Fe3 P
• SMILES: [Au](Cl)[P]([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)([c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61.ClC(Cl)Cl
• Title of publication: Estimating Effective Steric and Electronic Impacts of a Ferrocenyl Group in Organophosphines
• Authors of publication: Hu, Hao; Ichiryu, Hiroki; Nakajima, Kiyohiko; Ogasawara, Masamichi
• Journal of publication: ACS Omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 5981 - 5989
• a: 18.102 ± 0.004 Å
• b: 14.686 ± 0.004 Å
• c: 25.322 ± 0.005 Å
• α: 90°
• β: 109.296 ± 0.01°
• γ: 90°
• Cell volume: 6354 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0528
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No