Information card for entry 4336954

Structure parameters

• Formula: C62 H80 N4 Ni4 O20
• Calculated formula: C62 H72 N4 Ni4 O20
• SMILES: [Ni]12345[OH]6[Ni]789([O]1([Ni]1%10%11%12[O]=C(Cc%13ccccc%13)O[Ni]6%13%14([OH]91)[O]5%11c1c(cc(cc1C=[N]%12CCC[OH]%10)C)C=[N]%13CCC[OH]%14)c1c(cc(cc1C=[N]7CCC[OH]8)C)C=[N]2CCC[OH]3)[O]=C(O4)Cc1ccccc1.O=C([O-])Cc1ccccc1.[O-]C(=O)Cc1ccccc1.O.O.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: 11.0227 ± 0.0001 Å
• b: 18.6158 ± 0.0003 Å
• c: 16.4947 ± 0.0003 Å
• α: 90°
• β: 94.6647 ± 0.0006°
• γ: 90°
• Cell volume: 3373.44 ± 0.09 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No