Information card for entry 7245369

Structure parameters

• Formula: C60 H58 Bi12 I53 N21 O2
• Calculated formula: C60 H58 Bi12 I53 N21 O2
• SMILES: [Bi]12(I)(I)(I)[I][Bi]34([I]1)(I)[I][Bi]15([I]3[Bi]36([I][Bi]([I]1)(I)(I)(I)[I]53)(I)[I]4[Bi]([I]6)(I)([I]2)I)(I)I.[Bi]1(I)(I)(I)[I]2[Bi]34([I]1)(I)[I]1[Bi]5([I]3)(I)([I][Bi]3(I)(I)(I)[I][Bi]61([I]53)(I)[I][Bi]2([I]46)(I)(I)I)I.II.I[I][I][I-][I][I]I.n1c(nc(nc1c1[nH+]cccc1)c1[nH+]cccc1)c1[nH+]cccc1.N#CC.n1c(nc(nc1c1[nH+]cccc1)c1[nH+]cccc1)c1[nH+]cccc1.N#CC.n1c(nc(nc1c1[nH+]cccc1)c1[nH+]cccc1)c1[nH+]cccc1.N#CC.O.O
• Title of publication: Isolation of unique heterocycles formed from pyridine-thiocarboxamides as diiodine, iodide, or polyiodide salts
• Authors of publication: Peloquin, Andrew J.; McMillen, Colin; Pennington, William
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 11.3588 ± 0.0006 Å
• b: 11.5129 ± 0.0006 Å
• c: 34.8748 ± 0.0017 Å
• α: 92.184 ± 0.002°
• β: 93.977 ± 0.002°
• γ: 106.355 ± 0.002°
• Cell volume: 4357.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No