Information card for entry 4304271

Structure parameters

• Formula: C52 H44 Cl2 N14 Ni2 O8
• Calculated formula: C52 H44 Cl2 N14 Ni2 O8
• SMILES: [Ni]12345[N](CC[N]6[Ni]7([n]8ccccc8C(=[N]7CC[N]2=C(c2ccccc2)c2[n]1cccc2)c1ccccc1)([n]1ccccc1C=6c1ccccc1)([N]4=N#N)[N]5=N#N)=C(c1ccccc1)c1[n]3cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A Versatile Series of Nickel(II) Complexes Derived from Tetradentate Imine/Pyridyl Ligands and Various Pseudohalides: Azide and Cyanate Compared
• Authors of publication: Mohammad Habib; Tapan K. Karmakar; Guillem Aromí; Jordi Ribas-Ariño; Hoong-Kun Fun; Suchada Chantrapromma; Swapan K. Chandra
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4109 - 4117
• a: 10.3117 ± 0.0007 Å
• b: 18.1579 ± 0.0013 Å
• c: 28.747 ± 0.002 Å
• α: 90°
• β: 99.387 ± 0.002°
• γ: 90°
• Cell volume: 5310.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1423
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No