Information card for entry 4322520

Structure parameters

• Formula: C31 H31 B2 N18 O4 Tb
• Calculated formula: C31 H31 B2 N18 O4 Tb
• SMILES: [Tb]1234567(ON(=O)=[O]1)([n]1c(cncc1)c1[n]2n([BH2]n2[n]4c(cc2)c2[n]5ccnc2)cc1)[n]1c(cncc1)c1[n]6n([BH2]n2[n]7c(cc2)c2[n]3ccnc2)cc1.CN(C)C=O
• Title of publication: Structural and Photophysical Properties of Mononuclear and Dinuclear Lanthanide(III) Complexes of Multidentate Podand Ligands Based on Poly(pyrazolyl)borates
• Authors of publication: Nicola Armaroli; Gianluca Accorsi; Francesco Barigelletti; Samantha M. Couchman; James S. Fleming; Nicholas C. Harden; John C. Jeffery; Karen L. V. Mann; Jon A. McCleverty; Leigh H. Rees; Sarah R. Starling; Michael D. Ward
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 5769 - 5776
• a: 14.881 ± 0.003 Å
• b: 15.5199 ± 0.0012 Å
• c: 15.845 ± 0.002 Å
• α: 90°
• β: 92.837 ± 0.012°
• γ: 90°
• Cell volume: 3654.9 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.0739
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No