Information card for entry 4327603

Structure parameters

• Formula: C42 H48 N8 O21 Tb2
• Calculated formula: C42 H48 N8 O21 Tb2
• SMILES: C1c2cccc3C(=O)O[Tb]45678([n]23)([N]1(Cc1[n]4c(ccc1)C(=O)[O]6[Tb]123469([n]%10c(C[N]3(Cc3[n]1c(ccc3)C(=O)[O]76)Cc1[n]2c(ccc1)C(=O)O9)cccc%10C(=O)O4)[OH2])Cc1[n]5c(ccc1)C(=O)O8)[OH2].O.O.O.O.O.O.O
• Title of publication: Solid-State and Solution Properties of the Lanthanide Complexes of a New Heptadentate Tripodal Ligand: A Route to Gadolinium Complexes with an Improved Relaxation Efficiency
• Authors of publication: Yann Bretonnière; Marinella Mazzanti; Jacques Pécaut; Frank A. Dunand; André E. Merbach
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6737 - 6745
• a: 12.9206 ± 0.0005 Å
• b: 15.5322 ± 0.0007 Å
• c: 23.3491 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4685.8 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No