Information card for entry 4347853

Structure parameters

• Formula: C80 H74 N8 Ni2 O20 Sm2
• Calculated formula: C80 H74 N8 Ni2 O20 Sm2
• SMILES: c12ccccc1[N]1=Cc3cccc4[O](C)[Sm]56789([N](c%10c([O]6%11[Ni]61([O]5c34)([O]2[Sm]12345([N](c%12c([O]63[Ni]36%11([N](c%11c(cccc%11)[O]93)=Cc3cccc([O]2C)c3[O]16)[OH2])cccc%12)=Cc1cccc(OC)c1O4)Oc1c(OC)cccc1C=[O]5)[OH2])cccc%10)=Cc1c(O7)c(OC)ccc1)Oc1c(OC)cccc1C=[O]8.N#CC.N#CC.N#CC.N#CC
• Title of publication: Efficient Ni(II)2Ln(III)2 Electrocyclization Catalysts for the Synthesis of trans-4,5-Diaminocyclopent-2-enones from 2-Furaldehyde and Primary or Secondary Amines.
• Authors of publication: Griffiths, Kieran; Kumar, Prashant; Mattock, James D.; Abdul-Sada, Alaa; Pitak, Mateusz B.; Coles, Simon J.; Navarro, Oscar; Vargas, Alfredo; Kostakis, George E.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 14
• Pages of publication: 6988 - 6994
• a: 10.1257 ± 0.0004 Å
• b: 13.9327 ± 0.0006 Å
• c: 15.1393 ± 0.001 Å
• α: 111.094 ± 0.008°
• β: 98.398 ± 0.007°
• γ: 107.056 ± 0.008°
• Cell volume: 1827.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0373
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No