Information card for entry 4081527

Structure parameters

• Formula: C20 H30 Fe N6 O
• Calculated formula: C20 H30 Fe N6 O
• 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(CCN1C)C.O
• 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: 16.9539 ± 0.0008 Å
• b: 6.0171 ± 0.0003 Å
• c: 20.5132 ± 0.0008 Å
• α: 90°
• β: 91.179 ± 0.003°
• γ: 90°
• Cell volume: 2092.18 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No