Information card for entry 4340557

Structure parameters

• Formula: C66 H66 N18 Ni3 O18
• Calculated formula: C66 H42 N18 Ni3 O18
• SMILES: c12[n]3[Ni]4567N(C(=O)c8cccc[n]78)c7c8[n](ccc7)[Ni]79%10(N(C(=O)c%11cccc[n]%10%11)c%10c%11[n](ccc%10)[Ni]%10%12(N(C(=O)c%13cccc[n]%12%13)c1ccc3)([n]1c(cccc1)C(=O)N%10c1c%11[n]7ccc1)[n]1c2c(N6C(=O)c2[n]4cccc2)ccc1)[n]1c(cccc1)C(=O)N9c1c8[n]5ccc1.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Exploring the Coordination Chemistry of 3,3'-Di(picolinamoyl)-2,2'-bipyridine: One Ligand, Multiple Nuclearities.
• Authors of publication: Hurley, Nicholas J.; Hayward, John J.; Rawson, Jeremy M.; Murrie, Mark; Pilkington, Melanie
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8610 - 8623
• a: 23.843 ± 0.003 Å
• b: 23.843 ± 0.003 Å
• c: 20.481 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10083 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No