Information card for entry 7126027

Structure parameters

• Formula: C42 H40 Cu2 N8
• Calculated formula: C42 H40 Cu2 N8
• SMILES: [Cu]123[N]4=Cc5n1c(cc5)C(C)(C)c1ccc(C=[N]3c3cc(C)c(C)cc3[N]3[Cu]56[N](=Cc7n5c(C(c5n6c(C=3)cc5)(C)C)cc7)c3c4cc(C)c(C)c3)n21
• Title of publication: Pressure-induced inclusion of neon in the crystal structure of a molecular Cu₂(pacman) complex at 4.67 GPa.
• Authors of publication: Giordano, Nico; Beavers, Christine M.; Kamenev, Konstantin V.; Love, Jason B.; Pankhurst, James R.; Teat, Simon J.; Parsons, Simon
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 23
• Pages of publication: 3449 - 3452
• a: 24.808 ± 0.006 Å
• b: 9.6971 ± 0.0012 Å
• c: 27.648 ± 0.003 Å
• α: 90°
• β: 92.073 ± 0.004°
• γ: 90°
• Cell volume: 6646.8 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Ambient diffracton pressure: 1.3 kPa
• Number of distinct elements: 4
• 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: 0.1296
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2556
• Weighted residual factors for all reflections included in the refinement: 0.2829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.49594 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No