Information card for entry 7015820

Structure parameters

• Formula: C8 H14 Cl Ga N6 S2
• Calculated formula: C8 H14 Cl Ga N6 S2
• SMILES: [Ga]123(Cl)SC(=N[N]1=C(C(=[N]2N=C(S3)NC)C)C)NC
• Title of publication: Fluorescent gallium and indium bis(thiosemicarbazonates) and their radiolabelled analogues: Synthesis, structures and cellular confocal fluorescence imaging investigations.
• Authors of publication: Arrowsmith, Rory L.; Waghorn, Philip A.; Jones, Michael W.; Bauman, Andreas; Brayshaw, Simon K.; Hu, Zhiyuan; Kociok-Köhn, Gabriele; Mindt, Thomas L.; Tyrrell, Rex M.; Botchway, Stanley W.; Dilworth, Jonathan R.; Pascu, Sofia I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 23
• Pages of publication: 6238 - 6252
• a: 7.4933 ± 0.0002 Å
• b: 8.4063 ± 0.0002 Å
• c: 13.1279 ± 0.0003 Å
• α: 71.9381 ± 0.0008°
• β: 88.2968 ± 0.0009°
• γ: 63.9387 ± 0.0011°
• Cell volume: 700.74 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for all reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0279
• Weighted residual factors for all reflections included in the refinement: 0.0279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0651
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No