Information card for entry 7210384

Structure parameters

• Formula: C40 H100 Ag12 Br2 O20 P10 S20
• Calculated formula: C40 H100 Ag12 Br2 O20 P10 S20
• SMILES: C(C)OP1(OCC)=[S]2[Ag]3[S]4P(=[S][Ag]52[S]2P(OCC)(OCC)=[S][Ag]67[S]8=P(OCC)(OCC)[S]9[Ag]%10([S]1[Ag]28)[S]3=P(OCC)(OCC)[S]1[Ag]23[S]8=P(OCC)(OCC)[S]([Ag]%11%12[S]%13=P(OCC)(OCC)[S]%14[Ag]%15[S]%16P(OCC)(OCC)=[S][Ag]%14([S](P(OCC)(OCC)=[S]2)[Ag]8%13)[Br]3%12[Ag]9%16[S]6=P(OCC)(OCC)[S]%11%15)[Ag]41[Br]57%10)(OCC)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: 12.685 ± 0.003 Å
• b: 13.348 ± 0.003 Å
• c: 16.747 ± 0.005 Å
• α: 100.13 ± 0.004°
• β: 103.059 ± 0.005°
• γ: 110.356 ± 0.003°
• Cell volume: 2487.2 ± 1.1 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: 0.0859
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No