Information card for entry 4076882

Structure parameters

• Formula: C27 H33 Co F12 Fe N2 O P2
• Calculated formula: C27 H33 Co F12 Fe N2 O P2
• SMILES: [Co]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)NCCC[N+](C)(C)C[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7[cH]81.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Mixed Cobaltocenium−Ferrocene Heterobimetallic Complexes and Their Binding Interactions with β-Cyclodextrin. A Three-State, Host−Guest System under Redox Control
• Authors of publication: González, Blanca; Cuadrado, Isabel; Alonso, Beatriz; Casado, Carmen M.; Morán, Moisés; Kaifer, Angel E.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 17
• Pages of publication: 3544
• a: 6.757 ± 0.0001 Å
• b: 13.2078 ± 0.0002 Å
• c: 18.1298 ± 0.0003 Å
• α: 90°
• β: 97.301 ± 0.001°
• γ: 90°
• Cell volume: 1604.88 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No