Information card for entry 7001411

Structure parameters

• Formula: C31 H38 Cl2 Cu3 F3 I3 N3 S3
• Calculated formula: C31 H38 Cl2 Cu3 F3 I3 N3 S3
• SMILES: [Cu]123[I][Cu]45[I][Cu]6([I]1)[N]1(C[N]2(CC[S]3Cc2ccccc2F)C[N]4(CC[S]5Cc2ccccc2F)C1)CC[S]6Cc1ccccc1F.C(Cl)Cl
• 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: 12.7869 ± 0.0001 Å
• b: 12.8842 ± 0.0001 Å
• c: 24.9879 ± 0.0003 Å
• α: 90°
• β: 98.349 ± 0.001°
• γ: 90°
• Cell volume: 4073.1 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0937
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No