Information card for entry 2020911

Structure parameters

• Chemical name: <i>fac</i>-Tricarbonyl[2-(quinolin-2-yl)-1,3-benzothiazole-κ^2^<i>N</i>,<i>N</i>'](4-vinylpyridine-κ<i>N</i>)rhenium(I) trifluoromethanesulfonate 0.28-hydrate
• Formula: C27 H17 F3 N3 O6.28 Re S2
• Calculated formula: C27.001 H17 F3.003 N3 O6.282 Re S2.001
• Title of publication: Synthesis and structures of photoactive rhenium carbonyl complexes derived from 2-(pyridin-2-yl)-1,3-benzothiazole, 2-(quinolin-2-yl)-1,3-benzothiazole and 1,10-phenanthroline
• Authors of publication: Pinto, Miguel; Chakraborty, Indranil; Martinez-Gonzalez, Jorge; Mascharak, Pradip
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 11
• Pages of publication: 923 - 929
• a: 12.814 ± 0.003 Å
• b: 12.088 ± 0.002 Å
• c: 18.248 ± 0.004 Å
• α: 90°
• β: 96.56 ± 0.03°
• γ: 90°
• Cell volume: 2808 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes