Information card for entry 7717435

Structure parameters

• Common name: [ReBr(CO)3(LH,H)]
• Chemical name: (5-(1-methyl-5-nitro-1H-imidazol-2-yl)-1,3,4-thiadiazol-2-amine)bromotricarbonylrhenium(I) acetone solvate
• Formula: C12 H12 Br N6 O6 Re S
• Calculated formula: C12 H12 Br N6 O6 Re S
• Title of publication: Rhenium(I) and technetium(I) complexes with megazol derivatives: towards the development of a theranostic platform for Chagas disease.
• Authors of publication: Gonçalves, Ana C R; Libardi, Silvia H.; Borges, Júlio C; Oliveira, Ronaldo J.; Gotzmann, Carla; Blacque, Olivier; de Albuquerque, Sergio; Lopes, Carla D.; Alberto, Roger; Maia, Pedro I. S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 48
• Pages of publication: 19153 - 19165
• a: 14.8493 ± 0.0002 Å
• b: 11.3627 ± 0.0001 Å
• c: 11.3483 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1914.78 ± 0.04 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No