Information card for entry 7015349

Structure parameters

• Common name: Boc-Fca2-OMe
• Formula: C28 H30 Fe2 N2 O5
• Calculated formula: C28 H30 Fe2 N2 O5
• SMILES: [Fe]12345678([c]9([cH]7[cH]4[cH]1[cH]69)NC(=O)[c]14[Fe]679%10%11%12%13([cH]%14[cH]6[cH]7[cH]9[c]%10%14NC(=O)OC(C)(C)C)[cH]([cH]%13[cH]1%11)[cH]4%12)[cH]1[c]2(C(=O)OC)[cH]8[cH]5[cH]31
• Title of publication: Redox-responsive organometallic foldamers from ferrocene amino acid: solid-phase synthesis, secondary structure and mixed-valence properties.
• Authors of publication: Siebler, Daniel; Förster, Christoph; Heinze, Katja
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 14
• Pages of publication: 3558 - 3575
• a: 11.656 ± 0.003 Å
• b: 19.486 ± 0.004 Å
• c: 11.051 ± 0.003 Å
• α: 90°
• β: 105.01 ± 0.008°
• γ: 90°
• Cell volume: 2424.4 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2516
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.622
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No