Information card for entry 4113403

Structure parameters

• Formula: C86 H150 Cd11 N10 O5 Se19 Zn5
• Calculated formula: C86 Cd11 N10 O5 Se19 Zn5
• SMILES: [Cd]12([Se]3[Cd]45[Se]6[Cd]7([Se]([Cd]89[Se]1[Zn]1([Se]%10%11[Cd]%12%13[Se]2[Zn]2([Se]4[Cd]4%14[Se]%15([Cd]%16([Se]7[Zn]7([Se]8[Cd]8%10[Se]%16[Cd]([Se]%134)([Se]([Cd]%11([Se]8c4ccccc4)[Se]c4ccccc4)c4ccccc4)[Se]([Cd]%15([Se]%14c4ccccc4)[Se]c4ccccc4)c4ccccc4)[N](CC[N]7(C)C)(C)C)[Se]59%12)[Zn]46[N](CC[N]4(C)C)(C)C)[N](CC[N]2(C)C)(C)C)[N](CC[N]1(C)C)(C)C)[Zn]13[N](CC[N]1(C)C)(C)C)[O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Zinc Chalcogenolate Complexes as Capping Agents in the Synthesis of Ternary II-II'-VI Nanoclusters: Structure and Photophysical Properties of [(N,N'-tmeda)5Zn5Cd11Se13(SePh)6(thf)2]
• Authors of publication: Marty W. DeGroot; Nicholas J. Taylor; John F. Corrigan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 864 - 865
• a: 17.3933 ± 0.0014 Å
• b: 36.592 ± 0.003 Å
• c: 46.151 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 29373 ± 4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1625
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.2183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No