Information card for entry 2210348

Structure parameters

• Chemical name: 2-iodo-1-ferrocenylethanone
• Formula: C12 H11 Fe I O
• Calculated formula: C12 H11 Fe I O
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(=O)CI
• Title of publication: 1-Ferrocenyl-2-iodoethanone
• Authors of publication: McAdam, C. John; Robinson, Brian H.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2354 - m2356
• a: 10.3689 ± 0.0011 Å
• b: 10.6608 ± 0.0012 Å
• c: 21.37 ± 0.003 Å
• α: 90°
• β: 99.252 ± 0.005°
• γ: 90°
• Cell volume: 2331.5 ± 0.5 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• 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: 0.0218
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.31
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes