Information card for entry 2015499

Structure parameters

• Chemical name: Propynylferrocene
• Formula: C13 H12 Fe
• Calculated formula: C13 H12 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#CC
• 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: 9.8232 ± 0.0007 Å
• b: 10.3192 ± 0.0007 Å
• c: 11.1465 ± 0.0008 Å
• α: 76.431 ± 0.005°
• β: 86.74 ± 0.006°
• γ: 70.527 ± 0.005°
• Cell volume: 1035.25 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes