Information card for entry 7036934

Structure parameters

• Formula: C36 H38 N12 S4
• Calculated formula: C36 H38 N12 S4
• SMILES: S=C(NCC)N/N=C1\C(=N\N=C(/SS/C(NCC)=N\N=C2\C(=N/NC(=S)NCC)c3cccc4cccc2c34)NCC)c2cccc3cccc1c23
• Title of publication: Microwave gallium-68 radiochemistry for kinetically stable bis(thiosemicarbazone) complexes: structural investigations and cellular uptake under hypoxia.
• Authors of publication: Alam, Israt S.; Arrowsmith, Rory L.; Cortezon-Tamarit, Fernando; Twyman, Frazer; Kociok-Köhn, Gabriele; Botchway, Stanley W.; Dilworth, Jonathan R.; Carroll, Laurence; Aboagye, Eric O.; Pascu, Sofia I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 144 - 155
• a: 8.535 ± 0.002 Å
• b: 19.12 ± 0.005 Å
• c: 22.172 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3618.2 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.2565
• Weighted residual factors for all reflections included in the refinement: 0.2666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No