Information card for entry 7034884

Structure parameters

• Formula: C50 H63 Bi3 I11 N5 Na2 O12
• Calculated formula: C50 H63 Bi3 I11 N5 Na2 O12
• SMILES: [Bi](I)(I)I.[Bi](I)(I)I.[Bi](I)(I)I.[I-].[I-].[Na]123([O]4c5ccccc5[O]2CC[O]1CCOc1ccccc1OCC[O]3CC4)([N]#CC)[N]#CC.[Na]123([O]4CCOc5c(OCC[O]1CC[O]3c1c([O]2CC4)cccc1)cccc5)([N]#CC)[N]#CC.N#CC
• Title of publication: A step closer to the binary: the [Bi6I20](2-) anion.
• Authors of publication: Heine, Johanna
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 21
• Pages of publication: 10069 - 10077
• a: 14.0239 ± 0.0007 Å
• b: 14.4683 ± 0.0007 Å
• c: 21.9043 ± 0.0015 Å
• α: 100.8 ± 0.006°
• β: 101.549 ± 0.006°
• γ: 109.797 ± 0.004°
• Cell volume: 3937 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.079
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No