Information card for entry 7054016

Structure parameters

• Formula: C34 H26 Fe2
• Calculated formula: C34 H26 Fe2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2(c3cccc(C#Cc4cccc(c4)[c]45[cH]9[cH]%10[cH]%11[cH]4[Fe]4%12%13%1459%10%11[cH]5[cH]4[cH]%12[cH]%13[cH]%145)c3)[cH]1[cH]6[cH]7[cH]82
• Title of publication: Ferrocenyl end capped molecular rods: synthesis, structure, and properties
• Authors of publication: Misra, Rajneesh; Maragani, Ramesh; Jadhav, Thaksen; Mobin, Shaikh M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 4
• Pages of publication: 1446
• a: 10.1907 ± 0.0012 Å
• b: 7.5711 ± 0.0003 Å
• c: 20.759 ± 0.003 Å
• α: 90°
• β: 126.477 ± 0.019°
• γ: 90°
• Cell volume: 1287.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.1058
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2776
• Weighted residual factors for all reflections included in the refinement: 0.2822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No