Information card for entry 7003352

Structure parameters

• Formula: C158 H186 Cl6 N36 Nd2 O28
• Calculated formula: C158 H186 Cl6 N36 Nd2 O28
• SMILES: [Nd]12345678[n]9c%10ccccc%10n(c9c9[n]1c(cc(N(CC)CC)c9)c1[n]2c2c(n1CC)ccc(c2)Cc1ccc2n(c9[n]([Nd]%10%11%12%13%14([O]=C(N(CC)CC)c%15[n]%10c9ccc%15)([O]=C(N(CC)CC)c9[n]%12c(c%10[n]%11c%11c(n%10CC)ccc(Cc%10ccc%12n(c([n]5c%12c%10)c5[n]4c(c4[n]3c3ccccc3n4CC)cc(N(CC)CC)c5)CC)c%11)ccc9)[O]=C(N(CC)CC)c3[n]%14c(c4[n]%13c5c(n4CC)ccc(Cc4ccc9n(c([n]8c9c4)c4[n]7c(c7[n]6c6ccccc6n7CC)cc(N(CC)CC)c4)CC)c5)ccc3)c2c1)CC)CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O(C)C(C)(C)C.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Tuning the self-assembly of lanthanide triple stranded heterobimetallic helicates by ligand design
• Authors of publication: Jensen, Thomas B.; Scopelliti, Rosario; Bünzli, Jean-Claude G.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 8
• Pages of publication: 1027 - 1036
• a: 21.324 ± 0.004 Å
• b: 24.86 ± 0.005 Å
• c: 31.875 ± 0.006 Å
• α: 90°
• β: 101.72 ± 0.03°
• γ: 90°
• Cell volume: 16545 ± 6 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: 0.203
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No