Information card for entry 7001406

Structure parameters

• Formula: C30 H63 Cl3 Cu3 N3 S3
• Calculated formula: C30 H63 Cl3 Cu3 N3 S3
• SMILES: [Cu]123[Cl][Cu]45[Cl][Cu]6([Cl]1)[S](CC[N]16C[N]3(CC[S]2C(CCC)CCC)C[N]5(CC[S]4C(CCC)CCC)C1)C(CCC)CCC
• Title of publication: Triangular tricopper(i) clusters supported by donor-substituted triazacyclohexanes
• Authors of publication: Köhn, Randolf D.; Tomás Laudo, Lorena; Pan, Zhida; Speiser, Fredy; Kociok-Köhn, Gabriele
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 23
• Pages of publication: 4556 - 4568
• a: 22.304 ± 0.0003 Å
• b: 7.123 ± 0.0001 Å
• c: 25.651 ± 0.0005 Å
• α: 90°
• β: 102.427 ± 0.001°
• γ: 90°
• Cell volume: 3979.73 ± 0.11 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: 0.0723
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1284
• 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