Information card for entry 7231102

Structure parameters

• Formula: C17 H18 N4 O S3
• Calculated formula: C17 H18 N4 O S3
• 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: 21.5521 ± 0.0008 Å
• b: 7.4568 ± 0.0003 Å
• c: 11.8391 ± 0.0005 Å
• α: 90°
• β: 97.832 ± 0.002°
• γ: 90°
• Cell volume: 1884.91 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No