Information card for entry 7151360

Structure parameters

• Formula: C18 H16 Fe
• Calculated formula: C18 H16 Fe
• SMILES: [Fe]12345678([c]9%10[c]4([cH]3[cH]2[cH]19)C#CCCCCC#C%10)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Ring-strain effects on the oxidation potential of enediynes and enediyne complexes
• Authors of publication: Baldridge, Kim K.; Donovan-Merkert, Bernadette T.; O'Connor, Joseph M.; Lee, Linda I.; Closson, Adam; Fandrick, Daniel; Tran, Tuan; Bunker, Kevin D.; Fouzi, Mouffouk; Gantzel, Peter
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 5
• Pages of publication: 763
• a: 7.295 ± 0.003 Å
• b: 18.22 ± 0.008 Å
• c: 20.779 ± 0.007 Å
• α: 90°
• β: 95.67 ± 0.03°
• γ: 90°
• Cell volume: 2748.3 ± 1.9 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 3
• 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: 0.0931
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections: 0.1308
• Weighted residual factors for significantly intense reflections: 0.1082
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No