Information card for entry 7031440

Structure parameters

• Formula: C72 H80 Cl2 Cu2 N4
• Calculated formula: C72 H80 Cl2 Cu2 N4
• SMILES: C12C(=[N]([Cu]34([Cl][Cu]54([Cl]3)[N](=C3C(=[N]5c4c(cccc4C(C)C)C(C)C)c4c5c3cccc5ccc4)c3c(cccc3C(C)C)C(C)C)[N]=2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)c2c3c1cccc3ccc2
• Title of publication: Copper(ii) complexes of bis(aryl-imino)acenaphthene ligands: synthesis, structure, DFT studies and evaluation in reverse ATRP of styrene.
• Authors of publication: Fliedel, Christophe; Rosa, Vitor; Santos, Carla I. M.; Gonzalez, Pablo J.; Almeida, Rui M.; Gomes, Clara S. B.; Gomes, Pedro T.; Lemos, M Amélia N D A; Aullón, Gabriel; Welter, Richard; Avilés, Teresa
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 34
• Pages of publication: 13041
• a: 16.264 ± 0.0011 Å
• b: 12.223 ± 0.001 Å
• c: 22.271 ± 0.001 Å
• α: 90°
• β: 132.99 ± 0.05°
• γ: 90°
• Cell volume: 3238 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No