Information card for entry 4117534

Structure parameters

• Formula: C42 H58 Ga10 N6 O S17
• Calculated formula: C42 H58 Ga10 N6 O S17
• SMILES: Cc1c[n]([Ga]23S[Ga]45[S]6[Ga]7([S]8[Ga]9%10[S]%11[Ga]%12([S]4[Ga]8([S]3)S[Ga]([S]%12)(S%10)[n]3cc(cc(c3)C)C)S[Ga](S5)(S[Ga]6%11S[Ga](S9)(S7)[n]3cc(cc(c3)C)C)S)S2)cc(c1)C.[nH+]1cc(cc(c1)C)C.[nH+]1cc(cc(c1)C)C.[nH+]1cc(cc(c1)C)C.O
• 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: 12.3629 ± 0.0001 Å
• b: 12.4197 ± 0.0001 Å
• c: 22.4555 ± 0.0003 Å
• α: 96.057 ± 0.001°
• β: 90.322 ± 0.001°
• γ: 104.885 ± 0.001°
• Cell volume: 3311.67 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No