Information card for entry 7231110

Structure parameters

• Formula: C32 H26 Br N4 O3 Re S2
• Calculated formula: C32 H26 Br N4 O3 Re S2
• Title of publication: Structural study of mono-, di- and tetranuclear complexes of the {Re(CO)3}+ fragment with thiosemicarbazone/thiosemicarbazonate ligands containing benzothiazole or benzoxazole groups
• Authors of publication: Pino-Cuevas, Arantxa; Graña, Ana; Abram, Ulrich; Carballo, Rosa; Vázquez-López, Ezequiel M.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 33
• Pages of publication: 4781
• a: 11.1685 ± 0.0011 Å
• b: 11.8169 ± 0.0012 Å
• c: 14.2696 ± 0.0015 Å
• α: 67.082 ± 0.004°
• β: 69.126 ± 0.003°
• γ: 83.278 ± 0.004°
• Cell volume: 1620.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No