Information card for entry 7024178

Structure parameters

• Formula: C44 H46 Cu F6 Fe2 N2 O8 S2
• Calculated formula: C44 H46 Cu F6 Fe2 N2 O8 S2
• SMILES: C12C(=CC=C(C=C1)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]9[cH]8[cH]7[cH]13)[N](CC)(CC)[Cu]1([O]=2)[N](C2C(C=CC(=CC=2)[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)=[O]1)(CC)CC.FC(S(=O)(=O)[O-])(F)F.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Structural, electronic and magnetic properties of Cu(II) complexes of 2-substituted tropones bearing a ferrocenyl group at 5-position.
• Authors of publication: Nishinaga, Tohru; Aono, Tomoshi; Isomura, Eigo; Watanabe, Sayaka; Miyake, Yoshihiro; Miyazaki, Akira; Enoki, Toshiaki; Miyasaka, Hitoshi; Otani, Hiroyuki; Iyoda, Masahiko
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 2293 - 2300
• a: 16.055 ± 0.003 Å
• b: 18.374 ± 0.005 Å
• c: 7.719 ± 0.003 Å
• α: 90°
• β: 100.75 ± 0.02°
• γ: 90°
• Cell volume: 2237.1 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No