Information card for entry 7053317

Structure parameters

• Formula: C15 H17 Fe O4 P
• Calculated formula: C15 H17 Fe O4 P
• SMILES: [Fe]12345678(P9[C]4(=[C]3([C]2(=[C]19C(=O)OC)C)C)C(=O)OC)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Studies of how redox chemistry influences the synthesis of transition metal phosphametallocenes: a convenient synthesis of 2,5-diester-substituted phosphametallocenes and 2,2′,5,5′-tetraester-substituted-1,1′-diphosphaferrocenes
• Authors of publication: Carmichael, Duncan; Le Goff, Xavier F.; Muller, Eric
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1341
• a: 8.213 ± 0.001 Å
• b: 11.074 ± 0.001 Å
• c: 16.621 ± 0.001 Å
• α: 90°
• β: 101.473 ± 0.001°
• γ: 90°
• Cell volume: 1481.5 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0341
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No