Information card for entry 1568243

Structure parameters

• Formula: C44 H46 Br2 Cu2 N4 O6 Se2
• Calculated formula: C44 H46 Br2 Cu2 N4 O6 Se2
• SMILES: c12c(c3ccccc3cc2)C=[N]2CC[Se](=[O]3[Cu]2(Br)(O1)[O]1[Cu]23([N](=Cc3c(O2)ccc2c3cccc2)CC[Se]=1c1ccccc1)Br)c1ccccc1.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Chalcogen bonding in copper(II)-mediated synthesis.
• Authors of publication: Aliyeva, Vusala A.; Gurbanov, Atash V.; Mahmoud, Abdallah G.; Gomila, Rosa M.; Frontera, Antonio; Mahmudov, Kamran T.; Pombeiro, Armando J. L.
• Journal of publication: Faraday discussions
• Year of publication: 2023
• Journal volume: 244
• Journal issue: 0
• Pages of publication: 77 - 95
• a: 8.2849 ± 0.0005 Å
• b: 11.2981 ± 0.0009 Å
• c: 12.3104 ± 0.0009 Å
• α: 83.249 ± 0.003°
• β: 81.394 ± 0.003°
• γ: 81.805 ± 0.003°
• Cell volume: 1122.23 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No