Information card for entry 4313159

Structure parameters

• Formula: C64 H73 N17 Ni O
• Calculated formula: C64 H73 N17 Ni O
• SMILES: [Ni]123([NH]4CN(CCCCCCCCCCCCCCCC)C[NH]3CC[NH]2CCC[NH]1CC4)([N]#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N)[N]#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.O=C(C)C
• Title of publication: Nickel(II) Macrocyclic Complexes with Long Alkyl Pendant Chain: Synthesis, X-ray Structure, and Anion Exchange Property in the Solid State
• Authors of publication: Hye Jin Choi; Myunghyun Paik Suh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1151 - 1157
• a: 8.459 Å
• b: 13.945 ± 0.001 Å
• c: 26.833 ± 0.002 Å
• α: 88.744 ± 0.002°
• β: 84.536 ± 0.002°
• γ: 80.089 ± 0.004°
• Cell volume: 3103.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3041
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.2742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No