Information card for entry 7209052

Structure parameters

• Formula: C33 H54 Cu3 N12 O6 S3
• Calculated formula: C33 H54 Cu3 N12 O6 S3
• SMILES: c12c(C=[N]3CC[N](C)(C)[Cu]3(N=C=S)(O1)[O]=CN(C)C)c1c(c3c2C=[N]2CC[N](C)(C)[Cu]2(N=C=S)(O3)[O]=CN(C)C)C=[N]2CC[N](C)(C)[Cu]2(N=C=S)(O1)[O]=CN(C)C
• Title of publication: C3-symmetric trinuclear copper(ii) species as tectons in crystal engineering
• Authors of publication: Ion, Adrian E.; Nica, Simona; Madalan, Augustin M.; Lloret, Francesc; Julve, Miguel; Andruh, Marius
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 294
• a: 21.8547 ± 0.0012 Å
• b: 21.8547 ± 0.0013 Å
• c: 16.8466 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6968.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No