Information card for entry 7054017

Structure parameters

• Formula: C21 H22 Fe Si
• Calculated formula: C21 H22 Fe Si
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1ccc(C#C[Si](C)(C)C)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 11.0972 ± 0.0004 Å
• b: 13.1305 ± 0.0003 Å
• c: 13.4256 ± 0.0004 Å
• α: 90°
• β: 112.67 ± 0.004°
• γ: 90°
• Cell volume: 1805.13 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No