Information card for entry 7024177

Structure parameters

• Formula: C41 H42 Cu F6 Fe2 O13 S2
• Calculated formula: C41 H42 Cu F6 Fe2 O13 S2
• SMILES: C12C=CC(=CC=C1[O](C)[Cu]1([O]=2)([O]=C2C=CC(=CC=C2[O]1C)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)([OH2])[OH2])[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(=O)(C)C
• 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: 13.924 ± 0.003 Å
• b: 15.246 ± 0.003 Å
• c: 11.486 ± 0.005 Å
• α: 105.98 ± 0.02°
• β: 92.31 ± 0.02°
• γ: 105.5 ± 0.02°
• Cell volume: 2241.7 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.2468
• Weighted residual factors for all reflections included in the refinement: 0.2574
• Goodness-of-fit parameter for all reflections included in the refinement: 2.148
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No