Information card for entry 4101503

Structure parameters

• Formula: C23 H22 Fe O2
• Calculated formula: C23 H22 Fe O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C#Cc1cc(c(c(c1)C(C)(C)C)O)C=O)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Redox control within single-site polymerization catalysts.
• Authors of publication: Gregson, Charlotte K A; Gibson, Vernon C; Long, Nicholas J; Marshall, Edward L; Oxford, Phillip J; White, Andrew J P
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 23
• Pages of publication: 7410 - 7411
• a: 8.1123 ± 0.0018 Å
• b: 20.867 ± 0.002 Å
• c: 10.8576 ± 0.0013 Å
• α: 90°
• β: 93.051 ± 0.012°
• γ: 90°
• Cell volume: 1835.3 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• 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: 0.1411
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No