Information card for entry 4347857

Structure parameters

• Formula: C74 H74 Cl2 N6 Ni2 O14 Y2
• Calculated formula: C74 H74 Cl2 N6 Ni2 O14 Y2
• SMILES: [N]12[Y]345([O](c6c7[O]3[Ni]389([O]4(c4c2cccc4)[Ni]24%10([N](=Cc%11c%12[O]2[Y]2%13(Oc%14c(OC)cc(cc%14C=[N]2c2c([O]9%10%13)cccc2)CC=C)([O](c%12cc(c%11)CC=C)C)([O]8c2ccccc2[N]3=Cc7cc(CC=C)c6)Cl)c2c([O]54)cccc2)[O]=CN(C)C)[O]=CN(C)C)C)(Oc2c(OC)cc(cc2C=1)CC=C)Cl
• 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: 11.9923 ± 0.0004 Å
• b: 12.8768 ± 0.0004 Å
• c: 16.6543 ± 0.0006 Å
• α: 107.146 ± 0.003°
• β: 107.314 ± 0.003°
• γ: 95.136 ± 0.003°
• Cell volume: 2301.43 ± 0.15 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: 0.1003
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.235
• Weighted residual factors for all reflections included in the refinement: 0.2471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No