Information card for entry 7220935

Structure parameters

• Formula: C22 H20 Cu N10 O10
• Calculated formula: C22 H20 Cu N10 O10
• SMILES: C12Nc3ccccc3N2c2nccc[n]2[Cu]2([O]=1)([OH2])([n]1c(N3C(Nc4ccccc34)=[O]2)nccc1)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Synthesis, X-ray characterization and DFT studies of N-benzimidazolyl-pyrimidine‒M(ii) complexes (M = Cu, Co and Ni): the prominent role of π-hole and anion‒π interactions
• Authors of publication: Cañellas, Santiago; Bauzá, Antonio; Lancho, Aïda; García-Raso, Angel; Fiol, Joan J.; Molins, Elies; Ballester, Pablo; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 31
• Pages of publication: 5987
• a: 7.0438 ± 0.0007 Å
• b: 7.8981 ± 0.0007 Å
• c: 12.0293 ± 0.0011 Å
• α: 81.397 ± 0.003°
• β: 89.396 ± 0.003°
• γ: 67.424 ± 0.003°
• Cell volume: 610.18 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No