Information card for entry 4066768

Structure parameters

• Formula: C28 H28 Fe2 O4
• Calculated formula: C28 H28 Fe2 O4
• SMILES: [Fe]12345678([cH]9[cH]4[cH]2[cH]3[c]19C(=O)C(C(=O)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]%11[cH]24)[cH]1[cH]9[cH]%12[cH]%10[cH]%131)(CCC(OC)=O)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 13.714 ± 0.014 Å
• b: 12.304 ± 0.012 Å
• c: 14.015 ± 0.014 Å
• α: 90°
• β: 97.3 ± 0.02°
• γ: 90°
• Cell volume: 2346 ± 4 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: 0.1039
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No