Information card for entry 7210385

Structure parameters

• Formula: C40 H100 Ag12 I2 O20 P10 S20
• Calculated formula: C40 H100 Ag12 I2 O20 P10 S20
• SMILES: C(C)OP1(OCC)=[S][Ag]23[I]456[Ag]78[S]1[Ag]14[S]4=P(OCC)(OCC)[S]9[Ag]%10[S]%11=P(OCC)(OCC)[S]%12[Ag]%13%14[I]%15%16%17[Ag]%18%12[S]=P(OCC)(OCC)[S]%13[Ag]%12%17[S]%13[Ag]6([S](=P(OCC)(OCC)[S]27)[Ag]2[S]3P(OCC)(OCC)=[S][Ag]5([S]2=P%13(OCC)OCC)[S]%12=P(OCC)(OCC)[S]%14[Ag]4%11%16)[S]8=P(OCC)(OCC)[S]1[Ag]9%15[S]=P(OCC)([S]%10%18)OCC
• Title of publication: Dihalogen-templated synthesis of dodecanuclear silver dichalcogenophosphate clusters
• Authors of publication: Li, Bing; Liao, Jian-Hong; Li, Yi-Juan; Liu, C. W.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 31
• Pages of publication: 6140
• a: 12.767 ± 0.002 Å
• b: 13.476 ± 0.002 Å
• c: 16.931 ± 0.003 Å
• α: 100.256 ± 0.003°
• β: 102.841 ± 0.003°
• γ: 110.851 ± 0.003°
• Cell volume: 2546.2 ± 0.7 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: 0.1181
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No