Information card for entry 2205838

Structure parameters

• Chemical name: Bis[1-ferrocenyl-3-(2,6-dimethylphenyl)aminobut-2-en-1-onato]nickel(II)
• Formula: C44 H44 Fe2 N2 Ni O2
• Calculated formula: C44 H44 Fe2 N2 Ni O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)C1O[Ni]2([N](=C(C=1)C)c1c(cccc1C)C)[N](=C(C=C(O2)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C)c1c(cccc1C)C
• Title of publication: Bis[1-ferrocenyl-3-(2,6-dimethylphenyl)aminobut-2-en-1-onato]nickel(II)
• Authors of publication: Shi, Yao-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m873 - m874
• a: 7.165 ± 0.002 Å
• b: 9.709 ± 0.003 Å
• c: 13.999 ± 0.005 Å
• α: 92.878 ± 0.005°
• β: 102.008 ± 0.004°
• γ: 102.174 ± 0.005°
• Cell volume: 926.6 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.048
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes