Information card for entry 2238208

Structure parameters

• Chemical name: Bis{3-amino-1-carbamothioyl-5-[(2-{[(5-methyl-1<i>H</i>-imidazol-3-ium-4-yl)methyl]sulfanyl}ethyl)amino]-1<i>H</i>-1,2,4-triazol-4-ium} hexachloridobismuthate(III) nitrate dihydrate
• Formula: C20 H40 Bi Cl6 N17 O5 S4
• Calculated formula: C20 H40 Bi Cl6 N17 O5 S4
• SMILES: S(Cc1[nH+]c[nH]c1C)CCNc1[nH]c(n[n+]1C(=S)N)N.S(Cc1[nH+]c[nH]c1C)CCNc1[nH]c(n[n+]1C(=S)N)N.[Bi](Cl)(Cl)(Cl)([Cl-])([Cl-])[Cl-].O=N(=O)[O-].O.O
• Title of publication: Bis{3-amino-1-carbamothioyl-5-[(2-{[(5-methyl-1<i>H</i>-imidazol-3-ium-4-yl)methyl]sulfanyl}ethyl)amino]-1<i>H</i>-1,2,4-triazol-4-ium} hexachloridobismuthate(III) nitrate dihydrate
• Authors of publication: Hossain, G. M. Golzar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: m402 - m403
• a: 8.875 ± 0.0001 Å
• b: 14.286 ± 0.0002 Å
• c: 16.65 ± 0.0002 Å
• α: 94.376 ± 0.001°
• β: 100.717 ± 0.001°
• γ: 92.167 ± 0.001°
• Cell volume: 2065.24 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes