Information card for entry 4312189

Structure parameters

• Formula: C96.5 H101 Cl17 Cu2 F12 Fe2 N8 P2
• Calculated formula: C88 H84 Cu2 F12 Fe2 N8 P2
• SMILES: [Cu]123[n]4c([c]56[Fe]789%10%11%12%13([cH]5[cH]7[cH]8[cH]69)[c]5([cH]%10[cH]%11[cH]%12[cH]%135)c5[n]6[Cu]7([n]8c(c6ccc5)ccc5c8C[C@@H]6C[C@H]5C6(C)C)[n]5c([c]68[cH]9[Fe]%10%11%12%13%14%156([c]6([cH]%10[cH]%11[cH]%12[cH]%136)c6[n]2c(ccc6)c2[n]3c3c(cc2)[C@H]2C[C@@H](C3)C2(C)C)[cH]8[cH]%14[cH]9%15)cccc5c2[n]7c3c(cc2)[C@H]2C[C@@H](C3)C2(C)C)cccc4c2[n]1c1c(cc2)[C@H]2C[C@@H](C1)C2(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Chiral Induction in Self-Assembled Helicates: CHIRAGEN Type Ligands with Ferrocene Bridging Units
• Authors of publication: Boris Quinodoz; Gaël Labat; Helen Stoeckli-Evans; Alex von Zelewsky
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7994 - 8004
• a: 16.1399 ± 0.0006 Å
• b: 19.5241 ± 0.0007 Å
• c: 33.5507 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10572.4 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2192
• Weighted residual factors for all reflections included in the refinement: 0.2324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No