Information card for entry 4347859

Structure parameters

• Formula: C90 H82 Cl2 N6 Ni2 O14 Y2
• Calculated formula: C90 H82 Cl2 N6 Ni2 O14 Y2
• SMILES: c1(c2O[Y]3456([N](=Cc2cc(c1)CC=C)c1cc2ccccc2cc1[O]13[Ni]237([N](=Cc8cc(cc([O]4C)c8[O]52)CC=C)c2cc4ccccc4cc2[O]3[Y]2345(Oc8c(cc(cc8C=[N]2c2cc8ccccc8cc2[O]73[Ni]231([N](=Cc1cc(cc([O]4C)c1[O]52)CC=C)c1cc2ccccc2cc1[O]63)[O]=CN(C)C)CC=C)OC)Cl)[O]=CN(C)C)Cl)OC
• 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: 12.4631 ± 0.0007 Å
• b: 12.9437 ± 0.0006 Å
• c: 15.0457 ± 0.001 Å
• α: 100.653 ± 0.004°
• β: 101.291 ± 0.005°
• γ: 103.269 ± 0.004°
• Cell volume: 2248.5 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0542
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No