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Information card for entry 4313661
Preview
Coordinates | 4313661.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Terbium(III) quinizarine-2-sulphonate hexahydrate |
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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 Å3 |
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 |
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