Information card for entry 7231114

Structure parameters

• Formula: C64 H50 N8 O6 Re2 S4
• Calculated formula: C64 H50 N8 O6 Re2 S4
• 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: 7.6843 ± 0.0002 Å
• b: 12.5075 ± 0.0003 Å
• c: 16.6105 ± 0.0004 Å
• α: 72.8951 ± 0.0007°
• β: 82.2567 ± 0.0008°
• γ: 83.5158 ± 0.001°
• Cell volume: 1507.39 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No