Information card for entry 2023316

Structure parameters

• Chemical name: <i>fac</i>-Bromidotricarbonyl[4-(4-methoxyphenyl)-2-(pyridin-2-yl)thiazole-κ^2^<i>N</i>,<i>N</i>']rhenium(I)
• Formula: C18 H12 Br N2 O4 Re S
• Calculated formula: C18 H12 Br N2 O4 Re S
• SMILES: [Re]1(Br)(C#[O])(C#[O])(C#[O])[n]2c(scc2c2ccc(OC)cc2)c2[n]1cccc2
• Title of publication: Crystal structures of two polymorphs for fac-bromidotricarbonyl[4-(4-methoxyphenyl)-2-(pyridin-2-yl)thiazole-κ2 N,N′]rhenium(I)
• Authors of publication: Matsuda, Yuki; Nakamura, Ryota; Ozawa, Yoshiki; Abe, Masaaki
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 12
• a: 12.7442 ± 0.0006 Å
• b: 10.6851 ± 0.0006 Å
• c: 14.4027 ± 0.0006 Å
• α: 90°
• β: 96.645 ± 0.007°
• γ: 90°
• Cell volume: 1948.08 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No