Information card for entry 7103535

Structure parameters

• Formula: C12 H40 Bi4 I16 N4 O14 S4
• Calculated formula: C12 H28 Bi4 I16 N4 O14 S4
• SMILES: [Bi]12(I)(I)(I)[I][Bi]34([I]2[Bi]2([I]1)(I)(I)[I][Bi]([I]3)([I]42)(I)(I)I)(I)I.S(SC[C@H]([NH3+])C(=O)O)C[C@H]([NH3+])C(=O)O.S(SC[C@H]([NH3+])C(=O)O)C[C@H]([NH3+])C(=O)O.O.O.O.O.O.O
• Title of publication: Reversible dynamic isomerism change in the solid state, from Bi(4)I(16) clusters to BiI(4) 1D chains in l-cystine based hybrids: templating effect of cations in iodobismuthate network formation.
• Authors of publication: Bi, Wenhua; Mercier, Nicolas
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 44
• Pages of publication: 5743 - 5745
• a: 11.28 ± 0.002 Å
• b: 20.396 ± 0.004 Å
• c: 14.375 ± 0.003 Å
• α: 90°
• β: 101.79 ± 0.03°
• γ: 90°
• Cell volume: 3237.4 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No