Information card for entry 4106423

Structure parameters

• Formula: C119.03 H135.04 Cl6 N25.01 Nd2 O36
• Calculated formula: C119.014 H135.021 Cl5.526 N25.007 Nd2 O34.104
• SMILES: [Nd]1234567[O]=C(Nc8ccc(Cc9ccc(NC%10=[O][Nd]%11%12%13%14([O]=C(N(CC)CC)c%15[n]%11c%10ccc%15)([O]=C(Nc%10ccc(Cc%11ccc(NC(=[O]3)c3nc(ccc3)C(=[O]4)N(CC)CC)cc%11)cc%10)c3[n]%13c(ccc3)C(=[O]%12)N(CC)CC)[O]=C(Nc3ccc(Cc4ccc(NC(=[O]5)c5[n]7c(ccc5)C(=[O]6)N(CC)CC)cc4)cc3)c3nc(C(=[O]%14)N(CC)CC)ccc3)cc9)cc8)c3[n]2c(ccc3)C(=[O]1)N(CC)CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CC#N.CC#N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.CC#N.N#CC.N#CC.N#CC
• Title of publication: Rational Design of a Ternary Supramolecular System: Self-Assembly of Pentanuclear Lanthanide Helicates
• Authors of publication: Badr El Aroussi; Soumaila Zebret; Céline Besnard; Philippe Perrottet; Josef Hamacek
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10764 - 10767
• a: 19.851 ± 0.004 Å
• b: 19.999 ± 0.004 Å
• c: 22.525 ± 0.005 Å
• α: 100.93 ± 0.03°
• β: 96.65 ± 0.03°
• γ: 117.31 ± 0.03°
• Cell volume: 7588 ± 4 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No