Information card for entry 4087035

Structure parameters

• Formula: C40 H24 Fe2
• Calculated formula: C40 H24 Fe2
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C#Cc1ccccc1C#C[c]12[Fe]34%10%11%12%13%14([cH]1[cH]3[cH]4[cH]2%10)[cH]1[c]%14([cH]%13[cH]%12[cH]%111)C#Cc1c(C#C[c]25[cH]6[cH]7[cH]8[cH]92)cccc1
• Title of publication: Deltoid versus Rhomboid: Controlling the Shape of Bis-ferrocene Macrocycles by the Bulkiness of the Substituents
• Authors of publication: Hoffmann, Viktor; le Pleux, Loïc; Häussinger, Daniel; Unke, Oliver T.; Prescimone, Alessandro; Mayor, Marcel
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 4
• Pages of publication: 858
• a: 9.2693 ± 0.0007 Å
• b: 15.9085 ± 0.0012 Å
• c: 18.2694 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2694 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8648
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No