Information card for entry 4117539

Structure parameters

• Formula: C40 Cd13 In22 N4 S52
• Calculated formula: C40 Cd13 In22 N4 S52
• SMILES: OCC(N)CC.c1n(C)cc[n]1[In]12[S][In]34[S]5[Cd]67[S]8[In]9(S3)[S]3[Cd]%10%11S%12%13[Cd]%14%15S%166[Cd]6%17[S]%18[In]5(S1)S[In]15[S]7[Cd]7%19S%20%15[Cd]%15([S]%21[In]%22%23[S]%24[Cd]%25%26S%27%14[Cd]%14%28[S]%29[In]%30([S]%26[In]%26(S%22)[S][In]([n]%22cn(C)cc%22)(S%30)S[In]%22%29[S]%26[Cd]%21%27[S]%17[In]%17([S]%28[Cd]3%16[S]4[In]%18(S2)S%17)S%22)S[In]2([S]%25[Cd]3%13[S]4[Cd]%20%24[S]%13[In]%16([S]%15[In]%15([S]%19[In]%13(S[In]([n]%17cn(C)cc%17)([S]%16)S%15)S[In]%134[S]7[Cd]8%12[S]4[In]7([S]%11[In]8([S]3[In]4(S[In]([n]3cn(C)cc3)([S]7)S8)S%13)S2)S9)S5)S%23)[S]%10%14)[S]61.OCC(N)CC.OCC(N)CC.OCC(N)CC.OCC(N)CC.CC#N.CC#N
• Title of publication: Superbase Route to Supertetrahedral Chalcogenide Clusters
• Authors of publication: Tao Wu; Xianhui Bu; Puhong Liao; Le Wang; Shou-Tian Zheng; Richard Ma; Pingyun Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 3619 - 3622
• a: 28.0877 ± 0.0004 Å
• b: 28.0877 ± 0.0004 Å
• c: 26.7025 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21066.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 141
• Hermann-Mauguin space group symbol: I 41/a m d :2
• Hall space group symbol: -I 4bd 2
• Residual factor for all reflections: 0.2824
• Residual factor for significantly intense reflections: 0.1946
• Weighted residual factors for significantly intense reflections: 0.4616
• Weighted residual factors for all reflections included in the refinement: 0.6185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No