Information card for entry 7000364

Structure parameters

• Formula: C44 H68 I N12 Na O12
• Calculated formula: C44 H68 I N12 Na O12
• SMILES: COCc1cc(COC)[n]2n1C(n1c(cc(COC)[n]13)COC)n1c(COC)cc(COC)[n]1[Na]2314[n]2c(COC)cc(COC)n2C(n2c(cc(COC)[n]21)COC)n1c(cc(COC)[n]14)COC.[I-]
• Title of publication: Tris(pyrazolyl)methane 99mTc tricarbonyl complexes for myocardial imaging
• Authors of publication: Maria, Leonor; Fernandes, Célia; Garcia, Raquel; Gano, Lurdes; Paulo, António; Santos, Isabel Cordeiro; Santos, Isabel
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 4
• Pages of publication: 603
• a: 12.4457 ± 0.0002 Å
• b: 12.4457 ± 0.0002 Å
• c: 57.2653 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7681.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No