Information card for entry 2243521

Structure parameters

• Chemical name: 1-Ferrocenyl-2-(4-nitrophenyl)ethyne
• Formula: C18 H13 Fe N O2
• Calculated formula: C18 H13 Fe N O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C#Cc1ccc(N(=O)=O)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Crystal structure of 1-ferrocenyl-2-(4-nitrophenyl)ethyne
• Authors of publication: Delgado Rivera, Sara M.; González Espiet, Jean C.; Dones, Jesús M.; Henríquez López, Sebastián A.; Guadalupe, Ana R.; Piñero Cruz, Dalice M.; Montes González, Ingrid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1403 - 1406
• a: 5.9573 ± 0.0001 Å
• b: 29.381 ± 0.0003 Å
• c: 8.0664 ± 0.0001 Å
• α: 90°
• β: 100.202 ± 0.001°
• γ: 90°
• Cell volume: 1389.55 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0256
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes