Information card for entry 4336955

Structure parameters

• Formula: C60 H106 N8 Ni5 O26
• Calculated formula: C60 H102 N8 Ni5 O26
• SMILES: c12C=[N]3[Ni]456([OH]7[Ni]89([OH]%10[Ni]%11%12%13([N](=Cc%14c%15c(cc(c%14)C)C=[N]%14CCC[OH][Ni]%10%14([O]%12%15)([O]=C(O%11)CC)OC(=[O]9)CC)CCC[OH]%13)[O]=C(CC)O8)(OC(=[O]6)CC)[O]=C(O[Ni]687([O]=C(O4)CC)[N](=Cc(c1[O]56)cc(c2)C)CCC[OH]8)CC)[OH]CCC3.N(C)(C)C=O.CN(C=O)C.O.N(C)(C)C=O.N(C)(C)C=O.O
• Title of publication: Self-Assembled Tetra- and Pentanuclear Nickel(II) Aggregates From Phenoxido-Based Ligand -Bound {Ni2} Fragments: Carboxylate Bridge Controlled Structures
• Authors of publication: Aloke Kumar Ghosh; Michael Shatruk; Valerio Bertolasi; Kausikisankar Pramanik; Debashis Ray
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13894 - 13903
• a: 11.8638 ± 0.0008 Å
• b: 16.5597 ± 0.0011 Å
• c: 19.494 ± 0.0014 Å
• α: 90°
• β: 90.9944 ± 0.0019°
• γ: 90°
• Cell volume: 3829.2 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• 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: 0.0783
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No