Information card for entry 7705736

Structure parameters

• Formula: C66 H80 B2 N10 O2
• Calculated formula: C66 H80 B2 N10 O2
• SMILES: C1C[NH+](CCN(CC[NH+](CCN1C/C(=N/NC(=O)N)C)C)C/C(C)=N/NC(=O)N)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: An octadentate bis(semicarbazone) macrocycle: a potential chelator for lead and bismuth radiopharmaceuticals.
• Authors of publication: Lange, Jaclyn L.; Davey, Patrick R. W. J.; Ma, Michelle T.; White, Jonathan M.; Morgenstern, Alfred; Bruchertseifer, Frank; Blower, Philip J.; Paterson, Brett M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 42
• Pages of publication: 14962 - 14974
• a: 13.395 ± 0.0007 Å
• b: 20.6036 ± 0.0012 Å
• c: 26.808 ± 0.0014 Å
• α: 95.435 ± 0.004°
• β: 101.326 ± 0.004°
• γ: 102.064 ± 0.005°
• Cell volume: 7022.8 ± 0.7 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1392
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No