Information card for entry 2226206

Structure parameters

• Chemical name: Acetonitriletriaqua[3-ethoxy-1,8-(3,6,9-trioxaundecane-1,11- diyldioxy)-9<i>H</i>-xanthen-9-one]terbium(III) tris(perchlorate)
• Formula: C25 H35 Cl3 N O23 Tb
• Calculated formula: C25 H35 Cl3 N O23 Tb
• SMILES: [Tb]123([O]=C4c5c6OCC[O]3CC[O]2CC[O]1CCOc1cc(OCC)cc(Oc5ccc6)c41)([OH2])([OH2])([OH2])[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Acetonitriletriaqua[3-ethoxy-1,8-(3,6,9-trioxaundecane-1,11-diyldioxy)-9<i>H</i>-xanthen-9-one]terbium(III) tris(perchlorate)
• Authors of publication: He, Wen-Jie; Pan, Xiao-Bo; Yao, Li-Hui; Yu, Bing-Ran; Wu, Jin-Cai; Tang, Ning
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m704
• a: 10.2838 ± 0.0002 Å
• b: 11.7932 ± 0.0003 Å
• c: 15.468 ± 0.0004 Å
• α: 85.933 ± 0.001°
• β: 84.813 ± 0.001°
• γ: 77.363 ± 0.001°
• Cell volume: 1820.48 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes