Information card for entry 7000363

Structure parameters

• Formula: C60 H100 I N12 Na O19
• Calculated formula: C60 H100 I N12 Na O19
• SMILES: [I-].[Na]123456([O](Cc7[n]2n(C(n2[n]1c(c(c2COC)COC)COC)n1[n]3c(c(c1COC)COC)COC)c(c7COC)COC)C)[O](Cc1[n]6n(C(n2[n]4c(c(c2COC)COC)COC)n2[n]5c(c(c2COC)COC)COC)c(c1COC)COC)C.O1CCCC1
• 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: 13.9285 ± 0.0006 Å
• b: 22.6024 ± 0.0009 Å
• c: 24.6502 ± 0.0009 Å
• α: 90°
• β: 93.324 ± 0.001°
• γ: 90°
• Cell volume: 7747.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No