Information card for entry 4333113

Structure parameters

• Formula: C56 H100 Cl24 I2 N14 Na2 O8
• Calculated formula: C56 H96 Cl24 I2 N14 Na2 O8
• SMILES: c1cc(ccc1C[N]1([Na]234567)CC[N]2(CC(=[O]3)N(C)C)CC[N]4(CC(=[O]5)N(C)C)CC[N]6(CC(=[O]7)N(C)C)CC1)C[N]1([Na]234567)CC[N]2(CC(=[O]3)N(C)C)CC[N]4(CC(=[O]5)N(C)C)CC[N]6(CC(=[O]7)N(C)C)CC1.[I-].O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl.[I-].O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: A Dinuclear Lanthanide Complex for the Recognition of Bis(carboxylates): Formation of Terbium(III) Luminescent Self-Assembly Ternary Complexes in Aqueous Solution
• Authors of publication: Harte, Andrew J.; Jensen, Paul; Plush, Sally E.; Kruger, Paul E.; Gunnlaugsson, Thorfinnur
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9465 - 9474
• a: 14.735 ± 0.0005 Å
• b: 14.8471 ± 0.0005 Å
• c: 21.8612 ± 0.0008 Å
• α: 90°
• β: 96.124 ± 0.001°
• γ: 90°
• Cell volume: 4755.3 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No