Information card for entry 7010623

Structure parameters

• Formula: C97 H134 F18 Lu2 N24 O54 S6
• Calculated formula: C97 H92 F18 Lu2 N24 O54 S6
• SMILES: [Lu]1234567([N]8(CC[N]1(CC[N]2(CC[N]3(CC8)CC(=[O]7)Nc1ccc(cc1)N(=O)=O)CC(=[O]6)Nc1ccc(cc1)N(=O)=O)CC(=[O]5)Nc1ccc(cc1)N(=O)=O)CC(=[O]4)Nc1ccc(cc1)N(=O)=O)[OH]C.[Lu]1234567([N]8(CC[N]1(CC[N]2(CC[N]3(CC8)CC(=[O]7)Nc1ccc(cc1)N(=O)=O)CC(=[O]6)Nc1ccc(cc1)N(=O)=O)CC(=[O]5)Nc1ccc(cc1)N(=O)=O)CC(=[O]4)Nc1ccc(cc1)N(=O)=O)[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO
• Title of publication: Importance of the chromophore orientation to the ligand-to-metal energy transfer in lanthanide complexes with pendant-arm fitted cyclen derivatives
• Authors of publication: Zucchi, Gaël; Scopelliti, Rosario; Bünzli, Jean-Claude G.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 13
• Pages of publication: 1975
• a: 13.239 ± 0.003 Å
• b: 35.095 ± 0.007 Å
• c: 29.656 ± 0.006 Å
• α: 90°
• β: 91.13 ± 0.03°
• γ: 90°
• Cell volume: 13776 ± 5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1412
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2511
• Weighted residual factors for all reflections included in the refinement: 0.2781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No