Information card for entry 1569769

Structure parameters

• Formula: C26 H24 Cu N18 O4 Se2
• Calculated formula: C26 H24 Cu N18 O4 Se2
• SMILES: c1(c(C#N)n[se]n1)C(=O)[O-].c1[n](cc[nH]1)[Cu]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1.c1(c(C#N)n[se]n1)C(=O)[O-]
• 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: 8.271 ± 0.0004 Å
• b: 20.2764 ± 0.0011 Å
• c: 10.189 ± 0.0005 Å
• α: 90°
• β: 101.361 ± 0.002°
• γ: 90°
• Cell volume: 1675.28 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No