Information card for entry 4081529

Structure parameters

• Formula: C20 H28 Fe N6
• Calculated formula: C20 H28 Fe N6
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)N=C1N(CCN1C)C)N=C1N(C)CCN1C
• 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: 10.5867 ± 0.0006 Å
• b: 10.9127 ± 0.0007 Å
• c: 16.5647 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1913.71 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No