Information card for entry 4313661

Structure parameters

• Chemical name: Terbium(III) quinizarine-2-sulphonate hexahydrate
• Formula: C28 H27 O21 S2 Tb
• Calculated formula: C28 H13 O21 S2 Tb
• SMILES: [Tb]1(Oc2c(S(=O)(=O)[O-])cc(O)c3c2C(=[O]1)c1c(C3=O)cccc1)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])c1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1.O
• Title of publication: Structure of a Terbium(III)-Quinizarine Complex: The First Crystallographic Model for Metalloanthracyclines
• Authors of publication: Massimo Di Vaira; Pierluigi Orioli; Francesca Piccioli; Bruno Bruni; Luigi Messori
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3157 - 3159
• a: 8.658 ± 0.001 Å
• b: 10.527 ± 0.001 Å
• c: 17.763 ± 0.001 Å
• α: 97.47 ± 0.01°
• β: 90.64 ± 0.01°
• γ: 94.65 ± 0.01°
• Cell volume: 1599.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1414
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections: 0.2657
• Weighted residual factors for significantly intense reflections: 0.2313
• Goodness-of-fit parameter for all reflections: 0.97
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No