Information card for entry 4066769

Structure parameters

• Formula: C27 H26 Fe2 O4
• Calculated formula: C27 H26 Fe2 O4
• SMILES: [Fe]12345678([cH]9[cH]2[cH]6[cH]1[cH]49)[cH]1[cH]8[cH]7[cH]3[c]51C(=O)C(C(=O)[c]12[cH]3[Fe]4567891([cH]1[cH]5[cH]9[cH]8[cH]41)[cH]2[cH]6[cH]37)(C)CCC(=O)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: 12.285 ± 0.005 Å
• b: 12.365 ± 0.005 Å
• c: 16.608 ± 0.007 Å
• α: 69.725 ± 0.008°
• β: 71.668 ± 0.009°
• γ: 72.633 ± 0.009°
• Cell volume: 2194.9 ± 1.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No