Information card for entry 4311156

Structure parameters

• Formula: C36 H35 Cl2 N7 Ni O4
• Calculated formula: C36 H35 Cl2 N7 Ni O4
• SMILES: [Ni]123(Cl)([n]4ccccc4C[N]2(Cc2[n]1c(ccc2)c1ccccc1)Cc1[n]3c(ccc1)c1ccccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].N#CC.N#CC
• Title of publication: NMR Studies of Mononuclear Octahedral Ni(II) Complexes Supported by Tris((2-pyridyl)methyl)amine-Type Ligands
• Authors of publication: Ewa Szajna; Piotr Dobrowolski; Amy L. Fuller; Atta M. Arif; Lisa M. Berreau
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3988 - 3997
• a: 15.4913 ± 0.0004 Å
• b: 10.0769 ± 0.0003 Å
• c: 23.3121 ± 0.0005 Å
• α: 90°
• β: 99.4683 ± 0.0015°
• γ: 90°
• Cell volume: 3589.54 ± 0.16 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0913
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No