Information card for entry 7001115

Structure parameters

• Common name: (2-ethoxycarbonyl-3,4,5,6-tetramethylphenyl)ferrocene
• Chemical name: (2-ethoxycarbonyl-3,4,5,6-tetramethylphenyl)ferrocene
• Formula: C23 H26 Fe O2
• Calculated formula: C23 H26 Fe O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1c(c(c(c(c1C)C)C)C)C(=O)OCC)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and characterisation of Dewar benzene‒ferrocene conjugates
• Authors of publication: Janková, Štěpánka; Císařová, Ivana; Uhlík, Filip; Štepnička, Petr; Kotora, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 17
• Pages of publication: 3137 - 3139
• a: 14.9261 ± 0.0005 Å
• b: 7.3837 ± 0.0002 Å
• c: 18 ± 0.0006 Å
• α: 90°
• β: 107.659 ± 0.0014°
• γ: 90°
• Cell volume: 1890.3 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No