Information card for entry 4347855

Structure parameters

• Formula: C105 H90 N8 Ni5 O28 Sm2
• Calculated formula: C105 H90 N8 Ni5 O28 Sm2
• SMILES: [Sm]123456[O]([Ni]789%10[O]([Ni]%11%12%13([O]%14[Sm]%15%16%17([O](c%18cccc(C=[N]%13c%13c([O]8%11)cccc%13)c%14%18)C)([O]([Ni]8%11%13([O]%16c%14ccccc%14[N]%13=Cc%13cccc%14[O]([Ni]%16%18([N](c%19c(O%16)cccc%19)=Cc%16cccc(OC)c%16O%18)([O]8c%13%14)[OH2])C)[O]%12=C([O]59)[O]%11[Ni]589([OH]c%11ccccc%11[N]8=Cc8cccc(OC)c8[O]35)[O]4c3c([NH2]9)cccc3)c3ccccc3[N]%17=Cc3cccc(OC)c3O%15)[OH2])[OH2])c3ccccc3[N]%10=Cc3cccc(OC)c3[O]27)c2ccccc2[N]6=Cc2cccc(OC)c2O1
• 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: 17.327 ± 0.018 Å
• b: 14.386 ± 0.015 Å
• c: 47.92 ± 0.05 Å
• α: 90°
• β: 97.977 ± 0.015°
• γ: 90°
• Cell volume: 11829 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2511
• Weighted residual factors for all reflections included in the refinement: 0.2744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No