Information card for entry 4117104

Structure parameters

• Formula: C16 H35 Cl N7 Ni O5
• Calculated formula: C16 H35 Cl N7 Ni O5
• SMILES: [Ni]123([NH]4CN5C[N]3(CC[N]32CN(C[NH]1CC4)CCC3)CCC5)[NH]=C(C)O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Acetamide Coordination in a Nickel(I) Macrocyclic Complex: Synthesis, Properties, and X-ray Crystal Structure of a Five-Coordinate Nickel(I) Iminol Complex of 1,3,6,8,12,15-Hexaazatricyclo[13.3.1.18,12]icosane
• Authors of publication: Myunghyun Paik Suh; Kye Young Oh; Jae Woo Lee; Yeon Young Bae
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 777 - 783
• a: 10.053 ± 0.005 Å
• b: 14.12 ± 0.003 Å
• c: 31.005 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4401 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.0953
• Goodness-of-fit parameter for all reflections: 1.104
• Goodness-of-fit parameter for significantly intense reflections: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No