Information card for entry 7706433

Structure parameters

• Formula: C29 H43 In N8 O3 S2
• Calculated formula: C29 H43 In N8 O3 S2
• SMILES: [In]12345Oc6c(C=[N]4N=C(S1)N(C)C)cc(cc6C[NH+](CCN(Cc1cc(cc(c1O3)C=[N]5N=C(S2)N(C)C)C)C)C)C.OC
• Title of publication: Gallium and indium complexes with new hexadentate bis(semicarbazone) and bis(thiosemicarbazone) chelators.
• Authors of publication: Prado, Viviana S.; Leitao, Renan C. F.; Silva, Francisco; Gano, Lurdes; Santos, Isabel C.; Marques, Fabio L. N.; Paulo, António; Deflon, Victor M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 1631 - 1640
• a: 9.9982 ± 0.0002 Å
• b: 14.1528 ± 0.0004 Å
• c: 26.1451 ± 0.0007 Å
• α: 90°
• β: 95.532 ± 0.002°
• γ: 90°
• Cell volume: 3682.37 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No