Information card for entry 7243902

Structure parameters

• Chemical name: 1,3-Diferrocenyl-2-methylene-4-nitrobutan-1-one
• Formula: C25 H23 Fe2 N O3
• Calculated formula: C25 H23 Fe2 N O3
• SMILES: [Fe]12345678([c]9(C(=O)C(=C)C(CN(=O)=O)[c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%18[cH]%17[cH]%16[cH]%15%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Chemoselective synthesis of multifunctional ferrocene-containing derivatives by the cross Rauhut–Currier reaction
• Authors of publication: Stevanović, Dragana; Bugarinović, Jovana; Pešić, Marko; Todosijević, Anka; Bogdanović, Goran A.; Damljanović, Ivan
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 57
• Pages of publication: 36208 - 36214
• a: 5.8955 ± 0.0001 Å
• b: 12.6957 ± 0.0003 Å
• c: 15.6399 ± 0.0004 Å
• α: 66.206 ± 0.002°
• β: 86.515 ± 0.002°
• γ: 80.988 ± 0.002°
• Cell volume: 1057.88 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No