Information card for entry 7231111

Structure parameters

• Formula: C20 H16 Br N4 O5 Re S
• Calculated formula: C20 H16 Br N4 O5 Re S
• 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: 8.6134 ± 0.0003 Å
• b: 11.6521 ± 0.0005 Å
• c: 12.9674 ± 0.0005 Å
• α: 65.0899 ± 0.0012°
• β: 83.9903 ± 0.0015°
• γ: 89.3394 ± 0.0018°
• Cell volume: 1173.13 ± 0.08 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: 0.0353
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No