Information card for entry 7001410

Structure parameters

• Formula: C33 H45 Br3 Cu3 N3 S3
• Calculated formula: C33 H45 Br3 Cu3 N3 S3
• SMILES: [Cu]123[Br][Cu]45[Br][Cu]6([Br]1)[S](CC[N]16C[N]3(CC[S]2Cc2ccccc2C)C[N]4(CC[S]5Cc2ccccc2C)C1)Cc1ccccc1C
• 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: 19.57 ± 0.0008 Å
• b: 8.139 ± 0.0003 Å
• c: 23.911 ± 0.0012 Å
• α: 90°
• β: 103.246 ± 0.002°
• γ: 90°
• Cell volume: 3707.2 ± 0.3 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2383
• Residual factor for significantly intense reflections: 0.1991
• Weighted residual factors for significantly intense reflections: 0.4477
• Weighted residual factors for all reflections included in the refinement: 0.4677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No