Information card for entry 4001064

Structure parameters

• Formula: C78 H64 Bi6 N26 O40 S8
• Calculated formula: C78 H64 Bi6 N26 O40 S8
• SMILES: [Bi]12345([S]=C(N)N)([n]6c(C(=O)O1)cccc6C(=O)O2)[n]1c(C(=[O][Bi]26789%10[n]%11c(C(=O)O6)cccc%11C(=O)[O]7[Bi]67%11%12([n]%13c(C(=O)O6)cccc%13C([O]%107)=O)([n]6c(C(=[O]%11)O[Bi]7%10([S]=C(N)N)([S]=C(N)N)([S]=C(N)N)[n]%11c(C(=O)O7)cccc%11C(=O)O%10)cccc6C(=[O]5)O%12)OC5=[O][Bi]67%10([O]=C(c%11[n]2c(C(=[O]8)O[Bi]28([S]=C(N)N)([S]=C(N)N)([S]=C(N)N)[n]%12c(C(=O)O2)cccc%12C(=O)O8)ccc%11)O9)([S]=C(N)N)([n]2c(C(=O)O6)cccc2C(=O)O7)[n]2c5cccc2C(=[O]%10)O)O3)cccc1C(=[O]4)O
• Title of publication: Synthesis of Bi2S3Nanostructures from Bismuth(III) Thiourea and Thiosemicarbazide Complexes
• Authors of publication: Stavila, Vitalie; Whitmire, Kenton H.; Rusakova, Irene
• Journal of publication: Chemistry of Materials
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 22
• Pages of publication: 5456
• a: 11.377 ± 0.002 Å
• b: 15.472 ± 0.003 Å
• c: 16.952 ± 0.003 Å
• α: 78.328 ± 0.003°
• β: 75.912 ± 0.003°
• γ: 72.344 ± 0.003°
• Cell volume: 2731.1 ± 0.9 ų
• Cell temperature: 274 ± 1 K
• Ambient diffraction temperature: 274 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2128
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No