Information card for entry 2221086

Structure parameters

• Chemical name: Ferrocenylbutadiyne
• Formula: C14 H10 Fe
• Calculated formula: C14 H10 Fe
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C#CC#C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Ferrocenylbutadiyne
• Authors of publication: Nemykin, Victor N.; Dorweiler, Jason D.; Subbotin, Roman I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: m298 - m299
• a: 7.9438 ± 0.0016 Å
• b: 10.332 ± 0.002 Å
• c: 12.835 ± 0.003 Å
• α: 90°
• β: 97.01 ± 0.03°
• γ: 90°
• Cell volume: 1045.6 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0516
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.1357
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0809
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes