Information card for entry 2242065

Structure parameters

• Chemical name: <i>cis</i>-Bis[μ-2-(1,3-benzothiazol-2-yl)phenolato]-κ^3^<i>N</i>,<i>O</i>:<i>O</i>;κ^3^<i>O</i>:<i>N</i>,<i>O</i>-bis[<i>fac</i>-tricarbonylrhenium(I)]
• Formula: C32 H16 N2 O8 Re2 S2
• Calculated formula: C32 H16 N2 O8 Re2 S2
• SMILES: c12ccccc1[n]1[Re]3(C#[O])([O](c4c(c1s2)cccc4)[Re]1([n]2c4c(cccc4)sc2c2c([O]31)cccc2)(C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Crystal structure of the <i>cis</i> and <i>trans</i> polymorphs of bis[μ-2-(1,3-benzothiazol-2-yl)phenolato]-κ^3^<i>N</i>,<i>O</i>:<i>O</i>;κ^3^<i>O</i>:<i>N</i>,<i>O</i>-bis[<i>fac</i>-tricarbonylrhenium(I)]
• Authors of publication: Priyatharsini, Maruthupandiyan; Shankar, Bhaskaran; Sathiyendiran, Malaichamy; Srinivasan, Navaneethakrishnan; Krishnakumar, Rajaputi Venkatraman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 310 - 313
• a: 16.148 ± 0.0007 Å
• b: 11.6519 ± 0.0005 Å
• c: 15.6329 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2941.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes