Information card for entry 7001409

Structure parameters

• Formula: C33 H48 Br3 Cu3 N6
• Calculated formula: C33 H48 Br3 Cu3 N6
• SMILES: [Cu]123[Br][Cu]45[Br][Cu]6([Br]1)[N]1(C[N]2(Cc2cc(C(C)(C)C)cc[n]32)C[N]4(Cc2cc(C(C)(C)C)cc[n]52)C1)Cc1cc(C(C)(C)C)cc[n]61
• 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: 7.422 ± 0.0001 Å
• b: 12.217 ± 0.0001 Å
• c: 20.962 ± 0.0002 Å
• α: 82.591 ± 0.001°
• β: 84.006 ± 0.001°
• γ: 79.963 ± 0.001°
• Cell volume: 1849.46 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No