Information card for entry 2020910

Structure parameters

• Chemical name: <i>fac</i>-Tricarbonyl[2-(pyridin-2-yl)-1,3-benzothiazole-κ^2^<i>N</i>,<i>N</i>'](4-vinylpyridine-κ<i>N</i>)rhenium(I) trifluoromethanesulfonate
• Formula: C24 H17 Cl2 F3 N3 O6 Re S2
• Calculated formula: C24 H17 Cl2 F3 N3 O6 Re S2
• SMILES: [Re]1([n]2c(sc3c2cccc3)c2[n]1cccc2)([n]1ccc(cc1)C=C)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.ClCCl
• 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: 8.596 Å
• b: 11.217 Å
• c: 15.161 Å
• α: 92.88°
• β: 104.12°
• γ: 91.19°
• Cell volume: 1415.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No