Information card for entry 7033471

Structure parameters

• Formula: C52 H50 B Cl6 Cu F4 Fe2 N2 P2 S2
• Calculated formula: C52 H50 B Cl6 Cu F4 Fe2 N2 P2 S2
• SMILES: [Cu]12([S]=C(N(C)C)[c]34[cH]5[Fe]6789%10%113([cH]4[cH]6[cH]57)[c]3([cH]%11[cH]%10[cH]9[cH]83)[P]1(c1ccccc1)c1ccccc1)[S]=C(N(C)C)[c]13[cH]4[Fe]56789%101([cH]4[cH]5[cH]36)[c]1([cH]7[cH]8[cH]9[cH]%101)[P]2(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Synthesis of phosphinoferrocene amides and thioamides from carbamoyl chlorides and the structural chemistry of Group 11 metal complexes with these mixed-donor ligands.
• Authors of publication: Fernandes, Tiago A.; Solařová, Hana; Císařová, Ivana; Uhlík, Filip; Štícha, Martin; Štěpnička, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3092 - 3108
• a: 15.1921 ± 0.0004 Å
• b: 16.1101 ± 0.0003 Å
• c: 22.5908 ± 0.0004 Å
• α: 90°
• β: 94.686 ± 0.001°
• γ: 90°
• Cell volume: 5510.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 10
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No