Information card for entry 7105648

Structure parameters

• Formula: C74 H100 Bi2 N12 O21
• Calculated formula: C74 H92 Bi2 N12 O17
• SMILES: c12c(c(c3C=c4[n]5[Bi]67(n13)([n]1c(C=[N]7c3c([N]6=Cc5c(c4CCCO)C)cc(OC)c(OC)c3)c(c(c1=C2)CCCO)C)O[Bi]1234n5c6c(c(c5C=c5c(c(c([n]15)C=[N]2c1cc(OC)c(OC)cc1[N]3=Cc1[n]4c(c(c1C)CCCO)=C6)C)CCCO)CC)CC)CC)CC.CO.N(=O)(=O)[O-].CO.N(=O)(=O)[O-]
• Title of publication: Bismuth- and lead-texaphyrin complexes: towards potential α-core emitters for radiotherapy.
• Authors of publication: Preihs, Christian; Arambula, Jonathan F.; Lynch, Vincent M.; Siddik, Zahid H.; Sessler, Jonathan L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 42
• Pages of publication: 7900 - 7902
• a: 10.9258 ± 0.0008 Å
• b: 12.923 ± 0.001 Å
• c: 15.3223 ± 0.0015 Å
• α: 75.646 ± 0.003°
• β: 74.471 ± 0.003°
• γ: 88.263 ± 0.002°
• Cell volume: 2017.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0557
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No