Information card for entry 4081526

Structure parameters

• Formula: C66 H100 Cl12 Fe2 N12 Pd4
• Calculated formula: C66 H100 Cl12 Fe2 N12 Pd4
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]1789%103456[c]3([cH]1[cH]8[cH]9[cH]%103)[N]([Pd]7([N]2=C(N1CCCCC1)N1CCCCC1)Cl)=C(N1CCCCC1)N1CCCCC1.C(Cl)Cl.Cl[Pd]1(Cl)[Cl][Pd](Cl)(Cl)[Cl]1.[c]123[cH]4[cH]5[cH]6[cH]1[Fe]1789%103456[c]3([cH]1[cH]8[cH]9[cH]%103)[N](=C(N1CCCCC1)N1CCCCC1)[Pd]7([N]2=C(N1CCCCC1)N1CCCCC1)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: 10.1802 ± 0.0013 Å
• b: 10.3667 ± 0.0011 Å
• c: 20.487 ± 0.002 Å
• α: 101.933 ± 0.008°
• β: 95.294 ± 0.009°
• γ: 102.559 ± 0.009°
• Cell volume: 2043.3 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2526
• Residual factor for significantly intense reflections: 0.2224
• Weighted residual factors for significantly intense reflections: 0.5535
• Weighted residual factors for all reflections included in the refinement: 0.5627
• Goodness-of-fit parameter for all reflections included in the refinement: 2.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No