Information card for entry 7001114

Structure parameters

• Common name: 2-ethoxycarbonyl-3-ferrocenyl-1,4,5,6- tetramethylbicyclo(2.2.0)hexa-2,5-diene
• Chemical name: 2-ethoxycarbonyl-3-ferrocenyl-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene
• Formula: C23 H26 Fe O2
• Calculated formula: C23 H26 Fe O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C1=C([C@]2(C(=C([C@@]12C)C)C)C)C(=O)OCC)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C1=C([C@@]2(C(=C([C@]12C)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: 7.3695 ± 0.0002 Å
• b: 10.1814 ± 0.0005 Å
• c: 13.4315 ± 0.0006 Å
• α: 89.394 ± 0.002°
• β: 86.159 ± 0.003°
• γ: 75.385 ± 0.003°
• Cell volume: 972.97 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No