Information card for entry 2242761

Structure parameters

• Chemical name: Tris(1,1'-dibutyl-4,4'-bipyridine-1,1'-diium) bis(dimethyl sulfoxide)di-μ~3~-iodido-tetra-μ~2~-iodido-octaiodidotetralead(II) dimethyl sulfoxide disolvate
• Formula: C62 H102 I14 N6 O4 Pb4 S4
• Calculated formula: C62 H102 I14 N6 O4 Pb4 S4
• SMILES: CCCC[n+]1ccc(c2cc[n+](CCCC)cc2)cc1.I[Pb]123(I)[I][Pb]4(I)(I)([O]=S(C)C)[I][Pb]5(I)(I)([I]14)[I][Pb](I)(I)([O]=S(C)C)([I]2)[I]35.[n+]1(CCCC)ccc(cc1)c1cc[n+](cc1)CCCC.O=S(C)C.[n+]1(CCCC)ccc(cc1)c1cc[n+](cc1)CCCC.O=S(C)C
• Title of publication: Crystal structure of the lead-containing organic‒inorganic hybrid: (C~18~H~26~N~2~)~3~[Pb~4~I~14~(DMSO)~2~]·2DMSO
• Authors of publication: Li, Li; Zhao, Dan; Liu, Zhi; Zhang, Dingchao; Hu, Zhenhao; Li, Kunlun; Yang, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1878 - 1880
• a: 11.5011 ± 0.001 Å
• b: 14.2262 ± 0.0013 Å
• c: 16.2969 ± 0.0014 Å
• α: 80.305 ± 0.001°
• β: 78.449 ± 0.001°
• γ: 81.753 ± 0.001°
• Cell volume: 2558.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes