Information card for entry 7126032

Structure parameters

• Formula: C42 H40 Cu2 N8 Ne3.5
• Calculated formula: C42 H40 Cu2 N8 Ne3.5
• SMILES: [Cu]123[N]4=Cc5n1c(cc5)C(C)(c1ccc(C=[N]3c3cc(C)c(C)cc3[N]3[Cu]56[N](=Cc7n5c(C(c5ccc(n65)C=3)(C)C)cc7)c3c4cc(C)c(C)c3)n21)C.[Ne].[Ne].[Ne].[Ne]
• 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: 23.811 ± 0.007 Å
• b: 9.0709 ± 0.0019 Å
• c: 25.766 ± 0.005 Å
• α: 90°
• β: 83.532 ± 0.007°
• γ: 90°
• Cell volume: 5530 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Ambient diffracton pressure: 8.13 kPa
• Number of distinct elements: 5
• 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: 0.1123
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.49594 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No