Information card for entry 2211658

Structure parameters

• Chemical name: [1,1'-Diferrocenyl-3,3'-(ethane-1,2-diyldinitrilo)dibutanolato]nickel(II) dichloromethane solvate
• Formula: C31 H32 Cl2 Fe2 N2 Ni O2
• Calculated formula: C31 H32 Cl2 Fe2 N2 Ni O2
• SMILES: [Ni]123OC(=CC(=[N]2CC[N]3=C(C=C(O1)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)C)C)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91.ClCCl
• Title of publication: [1,1'-Diferrocenyl-3,3'-(ethane-1,2-diyldinitrilo)dibutanolato]nickel(II) dichloromethane solvate
• Authors of publication: Boyd, Peter D.W.; Johns, Paul M.; Rickard, Clifton E.F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3260 - m3262
• a: 7.0218 ± 0.0001 Å
• b: 12.9673 ± 0.0003 Å
• c: 16.3207 ± 0.0003 Å
• α: 98.143 ± 0.001°
• β: 101.884 ± 0.001°
• γ: 100.312 ± 0.001°
• Cell volume: 1405.91 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0352
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes