Information card for entry 7011861

Structure parameters

• Formula: C50 H44 B2 Cl12 N12 O8 Tb2
• Calculated formula: C50 H44 B2 Cl12 N12 O8 Tb2
• SMILES: [BH]12n3[n](ccc3)[Tb]345([n]6cccn16)([O]=C(c1ccc(cc1)Cl)O[Tb]16([O]=C(c7ccc(cc7)Cl)O3)([n]3cccn3[BH](n3[n]1ccc3)n1ccc[n]61)([O]=C(c1ccc(cc1)Cl)O4)OC(c1ccc(cc1)Cl)=[O]5)[n]1cccn21.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis, molecular structure and emission properties of benzoato-bridged lanthanide complexes with hydrotris(pyrazolyl)borate
• Authors of publication: Udai P. Singh; Shalu Tyagi; Chokhe Lal Sharma; Helmut Görner; Thomas Weyhermüller
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 4464 - 4470
• a: 9.4247 ± 0.0007 Å
• b: 12.7294 ± 0.0011 Å
• c: 14.274 ± 0.002 Å
• α: 74.74 ± 0.01°
• β: 76.25 ± 0.01°
• γ: 83.3 ± 0.01°
• Cell volume: 1602.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections: 0.1264
• Weighted residual factors for significantly intense reflections: 0.115
• Goodness-of-fit parameter for all reflections: 0.992
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No