Information card for entry 7056434

Structure parameters

• Chemical name: bis(N(4)-ortho-chlorophenyl-2-acetylpyridinethiosemicarbazonato)Indium(III)nitrate methanol and water solvate
• Formula: C30 H34 Cl2 In N9 O6 S2
• Calculated formula: C30 H29 Cl2 In N9 O6 S2
• SMILES: c12cccc[n]2[In]234([N](=C(c5cccc[n]25)C)N=C(S4)Nc2c(cccc2)Cl)[N](=C1C)N=C(S3)Nc1c(cccc1)Cl.N(=O)(=O)[O-].CO.CO.O
• Title of publication: Neutron activation of In(III) complexes with thiosemicarbazones leads to the production of potential radiopharmaceuticals for the treatment of breast cancer
• Authors of publication: Oliveira, Alexandre Almeida; Franco, Lucas Lopardi; Dos Santos, Raquel Gouvea; Perdigão, Gabriele de Matos Cardoso; Da Silva, Jeferson G.; Souza-Fagundes, Elaine; Beraldo, Heloisa
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 9041 - 9050
• a: 10.6 ± 0.0002 Å
• b: 12.5286 ± 0.0003 Å
• c: 14.5861 ± 0.0003 Å
• α: 65.447 ± 0.002°
• β: 78.817 ± 0.002°
• γ: 76.648 ± 0.002°
• Cell volume: 1703.76 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No