Information card for entry 4117537

Structure parameters

• Formula: C28 H48 Cd4 In16 N8 S31
• Calculated formula: C28 H48 Cd4 In16 N8 S31
• SMILES: [Cd]123[S]4[In]56S[In]7(S[In]84S[In]49[S]2[In]2%10S[In]%11%12[S]1[In]1(S5)S[In](S%11)(S[In]5%11[S]1[Cd]1%13[S]6[In]6(S7)[S]8[Cd]78[S]31[Cd]1([S]%125)[S]%10[In]([S]97)(S[In](S4)(S2)[N]2CCCN3CCCC=23)S[In]23[S]8[In]4(S6)[S]%13[In](S%11)([S]12)S[In](S4)(S3)[N]1CCCN2CCCC=12)[N]1CCCN2CCCC=12)[N]1CCCN2CCCC=12
• 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: 19.3156 ± 0.0004 Å
• b: 32.7633 ± 0.0008 Å
• c: 23.1691 ± 0.0005 Å
• α: 90°
• β: 114.135 ± 0.001°
• γ: 90°
• Cell volume: 13380.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1603
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2769
• Weighted residual factors for all reflections included in the refinement: 0.3445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No