Information card for entry 7231115

Structure parameters

• Formula: C49.5 H33 N8 O6.5 Re2 S4
• Calculated formula: C48 H30 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: 15.0539 ± 0.001 Å
• b: 17.4103 ± 0.0012 Å
• c: 20.9041 ± 0.0014 Å
• α: 74.153 ± 0.004°
• β: 73.586 ± 0.004°
• γ: 88.641 ± 0.004°
• Cell volume: 5047.3 ± 0.6 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: 0.1513
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.282
• Weighted residual factors for all reflections included in the refinement: 0.3034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No