Information card for entry 7220931

Structure parameters

• Formula: C22 H16 Cu N10 O6
• Calculated formula: C22 H16 Cu N10 O6
• SMILES: c1[n](c2ccccc2n1c1ncccn1)[Cu]12(ON(=[O]1)=O)([n]1cn(c3c1cccc3)c1ncccn1)ON(=[O]2)=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: 7.715 ± 0.0012 Å
• b: 8.258 ± 0.0013 Å
• c: 9.594 ± 0.0016 Å
• α: 115.02 ± 0.005°
• β: 92.541 ± 0.005°
• γ: 90.02 ± 0.005°
• Cell volume: 553.21 ± 0.15 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: 0.067
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No