Information card for entry 7223522

Structure parameters

• Formula: C122 H130 Dy2 N4 Ni2 O24
• Calculated formula: C118 H118 Dy2 N4 Ni2 O22
• SMILES: c1c2c(cccc2)cc2c1[N]1[Dy]3456(Oc7c(cc(cc7OC)CC=C)C=[O]3)([O]3[Ni]789([OH]CC)[N](=Cc%10cc(CC=C)cc(c3%10)[O]4C)c3cc4ccccc4cc3[O]7[Dy]347%10%11([N](c%12cc%13c(cccc%13)cc%12[O]9%11[Ni]9%11([N](=Cc%12cc(CC=C)cc(c%12[O]39)[O]%10C)c3cc9ccccc9cc3[O]6%11)([O]258)[OH]CC)=Cc2cc(CC=C)cc(OC)c2O7)Oc2c(cc(cc2OC)CC=C)C=[O]4)Oc2c(OC)cc(CC=C)cc2C=1.O1CCCC1.O1CCCC1
• Title of publication: Isoskeletal Schiff base polynuclear coordination clusters: synthetic and theoretical aspects
• Authors of publication: Griffiths, Kieran; Dokorou, Vassiliki N.; Spencer, John; Abdul-Sada, Alaa; Vargas, Alfredo; Kostakis, George E.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 704
• a: 38.159 ± 0.003 Å
• b: 38.159 ± 0.003 Å
• c: 18.7654 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23664 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No