Information card for entry 2231850

Structure parameters

• Chemical name: acetylferrocene‒2-chloro-1-ferrocenylethanone (1/1)
• Formula: C24 H23 Cl Fe2 O2
• Calculated formula: C24 H23 Cl Fe2 O2
• SMILES: [Fe]12345678([cH]9[cH]4[cH]2[cH]7[cH]69)[c]2([cH]1[cH]3[cH]8[cH]52)C(=O)CCl.[Fe]12345678([cH]9[cH]2[cH]4[cH]3[c]19C(=O)C)[cH]1[cH]6[cH]8[cH]5[cH]71
• Title of publication: Acetylferrocene‒2-chloro-1-ferrocenylethanone (1/1)
• Authors of publication: Erben, Milan; Vinklárek, Jaromír; Růžička, Aleš
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m1447 - m1448
• a: 15.2981 ± 0.0011 Å
• b: 5.7338 ± 0.0003 Å
• c: 24.4051 ± 0.0012 Å
• α: 90°
• β: 112.031 ± 0.007°
• γ: 90°
• Cell volume: 1984.4 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes