Information card for entry 4081523

Structure parameters

• Formula: C42 H66 Cl12 Fe2 N12 Pd3
• Calculated formula: C42 H66 Cl12 Fe2 N12 Pd3
• SMILES: [c]123[cH]4[Fe]56789%10%112([Pd]([N]1=C(N(C)C)N(C)C)(Cl)[N]([c]17[cH]8[cH]9[cH]%10[cH]%111)=C(N(C)C)N(C)C)[cH]3[cH]5[cH]46.C(Cl)(Cl)Cl.Cl[Pd](Cl)([Cl-])[Cl-].[c]123[cH]4[cH]5[cH]6[cH]1[Fe]1789%103456[c]3([cH]1[cH]7[cH]8[cH]93)[N](=C(N(C)C)N(C)C)[Pd]%10([N]2=C(N(C)C)N(C)C)Cl.C(Cl)(Cl)Cl
• Title of publication: Ferrocene-Based Bis(guanidines): Superbases for Tridentate N,Fe,N-Coordination
• Authors of publication: Klapp, Lutz R. R.; Bruhn, Clemens; Leibold, Michael; Siemeling, Ulrich
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5862
• a: 29.69 ± 0.005 Å
• b: 14.661 ± 0.003 Å
• c: 17.644 ± 0.003 Å
• α: 90°
• β: 106.333 ± 0.012°
• γ: 90°
• Cell volume: 7370 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.1943
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.721
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No