Information card for entry 4081522

Structure parameters

• Formula: C42 H60 Cl10 Fe2 N12 Pd3
• Calculated formula: C42 H60 Cl10 Fe2 N12 Pd3
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]2[Fe]2789%101456[c]1([cH]9[cH]8[cH]7[cH]21)[N](=C1N(CCN1C)C)[Pd]%10([N]3=C1N(CCN1C)C)Cl.C(Cl)Cl.Cl[Pd](Cl)([Cl-])[Cl-].[c]123[cH]4[cH]5[cH]6[cH]1[Fe]1789%103456[c]3([cH]9[cH]8[cH]7[cH]13)[N](=C1N(CCN1C)C)[Pd]%10([N]2=C1N(CCN1C)C)Cl.C(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: 16.5101 ± 0.0013 Å
• b: 8.8777 ± 0.0005 Å
• c: 19.3502 ± 0.0016 Å
• α: 90°
• β: 95.344 ± 0.007°
• γ: 90°
• Cell volume: 2823.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No