Information card for entry 7220933

Structure parameters

• Formula: C22 H16 Co N10 O6
• Calculated formula: C22 H16 Co N10 O6
• SMILES: c1[n]([Co]23(ON(=[O]2)=O)([n]2cn(c4c2cccc4)c2ncccn2)ON(=[O]3)=O)c2c(n1c1ncccn1)cccc2
• 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: 15.101 ± 0.006 Å
• b: 9.635 ± 0.003 Å
• c: 16.508 ± 0.008 Å
• α: 90°
• β: 103.54 ± 0.06°
• γ: 90°
• Cell volume: 2335.1 ± 1.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• 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: 0.089
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No