Information card for entry 2015500

Structure parameters

• Chemical name: (Phenylethynyl)ferrocene
• Formula: C18 H14 Fe
• Calculated formula: C18 H14 Fe
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C#Cc1ccccc1
• Title of publication: Propynylferrocene and (phenylethynyl)ferrocene
• Authors of publication: Zora, Metin; Açıkgöz, Canet; Tumay, Tülay Aslı; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m327 - m330
• a: 8.7368 ± 0.0009 Å
• b: 10.6296 ± 0.0015 Å
• c: 15.1113 ± 0.0016 Å
• α: 90°
• β: 105.327 ± 0.008°
• γ: 90°
• Cell volume: 1353.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes