Information card for entry 7018650

Structure parameters

• Formula: C4 H14 N3 O12 S2 Tb
• Calculated formula: C4 H14 N3 O12 S2 Tb
• SMILES: [Tb]123([OH2])(ON(=[O]1)=O)(ON(=[O]2)=O)(ON(=[O]3)=O)([O]=S(C)C)[O]=S(C)C
• Title of publication: Luminescent lanthanoid complexes of a tetrazole-functionalised calix[4]arene.
• Authors of publication: D'Alessio, Daniel; Muzzioli, Sara; Skelton, Brian W.; Stagni, Stefano; Massi, Massimiliano; Ogden, Mark I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 4736 - 4739
• a: 7.9696 ± 0.0002 Å
• b: 7.9761 ± 0.0002 Å
• c: 13.9627 ± 0.0003 Å
• α: 75.947 ± 0.002°
• β: 87.082 ± 0.002°
• γ: 66.169 ± 0.002°
• Cell volume: 786.47 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No