Information card for entry 7113408

Structure parameters

• Formula: C31 H48 Fe N4 O7
• Calculated formula: C26 H36 Fe N4 O7
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC
• Title of publication: The first oligopeptide derivative of 1'-aminoferrocene-1-carboxylic acid shows helical chirality with antiparallel strands.
• Authors of publication: Barisić, Lidija; Dropucić, Maja; Rapić, Vladimir; Pritzkow, Hans; Kirin, Srećko I; Metzler-Nolte, Nils
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 17
• Pages of publication: 2004 - 2005
• a: 11.2239 ± 0.0005 Å
• b: 14.802 ± 0.0007 Å
• c: 18.6314 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3095.3 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No