Information card for entry 1559075

Structure parameters

• Chemical name: Diaquabis(4-ferrocenyl-1,1,1-trifluoro-4-oxobutan-2-olato)cobalt(II)
• Formula: C28 H24 Co F6 Fe2 O6
• Calculated formula: C28 H24 Co F6 Fe2 O6
• SMILES: [Fe]12345678([c]9([cH]2[cH]4[cH]3[cH]19)C1=CC(=[O][Co]2(O1)([OH2])(OC(=CC(=[O]2)C(F)(F)F)[c]12[Fe]349%10%11%12%13([cH]%14[cH]%11[cH]%12[cH]9[cH]%10%14)[cH]([cH]24)[cH]%13[cH]13)[OH2])C(F)(F)F)[cH]1[cH]5[cH]6[cH]8[cH]71
• Title of publication: Diaquabis(4-ferrocenyl-1,1,1-trifluoro-4-oxobutan-2-olato)cobalt(II)
• Authors of publication: Wang, Shujing; Han, Heguo; Han, Yuyang
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 9
• Pages of publication: x201240
• a: 7.725 ± 0.003 Å
• b: 12.721 ± 0.003 Å
• c: 14.609 ± 0.004 Å
• α: 70.67 ± 0.03°
• β: 82.88 ± 0.03°
• γ: 80.46 ± 0.03°
• Cell volume: 1332.3 ± 0.8 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes