Information card for entry 4066766

Structure parameters

• Formula: C17 H20 Fe O5
• Calculated formula: C17 H20 Fe O5
• SMILES: [Fe]12345678([cH]9[c]2([cH]7[cH]3[cH]89)C(=O)C)[cH]2[cH]6[c]4(C(=O)CCCC(=O)O)[cH]5[cH]12.O
• Title of publication: Synthesis and Biological Evaluation of Ferrocene-Containing Bioorganometallics Inspired by the Antibiotic Platensimycin Lead Structure
• Authors of publication: Patra, Malay; Gasser, Gilles; Wenzel, Michaela; Merz, Klaus; Bandow, Julia E.; Metzler-Nolte, Nils
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 19
• Pages of publication: 4312
• a: 7.388 ± 0.0015 Å
• b: 13.21 ± 0.003 Å
• c: 16.46 ± 0.003 Å
• α: 90°
• β: 91.78 ± 0.03°
• γ: 90°
• Cell volume: 1605.6 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No