Information card for entry 7056361

Structure parameters

• Formula: C50 H38 Cu2 I2 N6 O4
• Calculated formula: C50 H38 Cu2 I2 N6 O4
• SMILES: [I]1[Cu]2([N]#CC)([I][Cu]12([n]1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1c3c(C2c2ccccc12)cccc3)[N]#CC)[n]1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1c3c(C2c2ccccc12)cccc3
• Title of publication: Solvent-mediated single-crystal-to-single-crystal transformation from dimeric to tetrameric copper(I) complex based on a substituted pyridine derived from the Diels-Alder adduct
• Authors of publication: razali, mohd rizal; Zhan, Shun-Ze; Tai Wei, Chan
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 16.5376 ± 0.0018 Å
• b: 7.735 ± 0.0007 Å
• c: 34.802 ± 0.003 Å
• α: 90°
• β: 97.83 ± 0.003°
• γ: 90°
• Cell volume: 4410.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No