Information card for entry 7021570

Structure parameters

• Formula: C21 H20 Br Cl2 N4 O4 Re S
• Calculated formula: C21 H20 Br Cl2 N4 O4 Re S
• SMILES: [Re]1(Br)([n]2c3n(c(c2c2scc[n]12)CC(=O)N(CCC)CCC)cc(Cl)cc3Cl)(C#[O])(C#[O])C#[O]
• Title of publication: A model radiopharmaceutical agent targeted to translocator protein 18 kDa (TSPO).
• Authors of publication: Piccinonna, Sara; Margiotta, Nicola; Denora, Nunzio; Iacobazzi, Rosa Maria; Pacifico, Concetta; Trapani, Giuseppe; Natile, Giovanni
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 28
• Pages of publication: 10112 - 10115
• a: 7.5111 ± 0.0004 Å
• b: 27.2939 ± 0.0015 Å
• c: 12.9838 ± 0.0007 Å
• α: 90°
• β: 98.115 ± 0.001°
• γ: 90°
• Cell volume: 2635.1 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 8
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No