Information card for entry 2230705

Structure parameters

• Common name: 4-Methyl-2,7-dioxo-3,6-dioxa-1(1,1')-ferrocenacycloheptaphane
• Chemical name: propane-1,2-diyl ferrocene-1,1'-dicarboxylate
• Formula: C15 H14 Fe O4
• Calculated formula: C15 H14 Fe O4
• SMILES: [Fe]123456789[cH]%10[c]4([cH]3[cH]2[cH]1%10)C(=O)OC(COC(=O)[c]15[cH]6[cH]7[cH]8[cH]91)C
• Title of publication: 4-Methyl-2,7-dioxo-3,6-dioxa-1(1,1')-ferrocenacycloheptaphane
• Authors of publication: Leng, Xin; Yang, Bingqin; Zhang, Pengfei; Fang, Xianwen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m947
• a: 7.1665 ± 0.0014 Å
• b: 20.131 ± 0.004 Å
• c: 9.2464 ± 0.0019 Å
• α: 90°
• β: 103.193 ± 0.002°
• γ: 90°
• Cell volume: 1298.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes