Information card for entry 4312190

Structure parameters

• Formula: C91 H90 Ag2 Cl8 Fe2 N8 O8
• Calculated formula: C88 Ag2 Cl2 Fe2 N8 O8
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)c1cccc3c4ccc5c(C[C@H]6C[C@@H]5C6(C)C)[n]4[Ag]4([n]13)[n]1c([c]35[cH]6[cH]7[cH]8[cH]3[Fe]39%10%115678[c]5([cH]%11[cH]3[cH]9[cH]%105)c3cccc5c6ccc7c(C[C@H]8C[C@@H]7C8(C)C)[n]6[Ag]6([n]7c2cccc7c2ccc7c(C[C@H]8C[C@@H]7C8(C)C)[n]62)[n]35)cccc1c1ccc2c(C[C@H]3C[C@@H]2C3(C)C)[n]41.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• 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: 17.718 ± 0.005 Å
• b: 13.533 ± 0.002 Å
• c: 21.447 ± 0.004 Å
• α: 90°
• β: 96.38 ± 0.02°
• γ: 90°
• Cell volume: 5110.7 ± 1.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2998
• Residual factor for significantly intense reflections: 0.1155
• Weighted residual factors for significantly intense reflections: 0.1935
• Weighted residual factors for all reflections included in the refinement: 0.2545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.75
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No