Information card for entry 4300190

Structure parameters

• Formula: C34 H96 Cl6 N12 Ni3 O39
• Calculated formula: C34 H66 Cl6 N12 Ni3 O39
• Title of publication: Coordination Chemistry of a Novel Tetramacrocyclic Ligand Derived from 1,4,7-Triazacyclononane: Synthesis, Structure, and Properties of Nickel(II) and Copper(II) Complexes
• Authors of publication: Bim Graham; Martin J. Grannas; Milton T. W. Hearn; Christopher M. Kepert; Leone Spiccia; Brian W. Skelton; Allan H. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1092 - 1099
• a: 22.883 ± 0.007 Å
• b: 15.131 ± 0.006 Å
• c: 20.298 ± 0.008 Å
• α: 90°
• β: 97.2 ± 0.03°
• γ: 90°
• Cell volume: 6973 ± 4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.365
• Residual factor for significantly intense reflections: 0.115
• Weighted residual factors for all reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections: 1.984
• Goodness-of-fit parameter for all reflections included in the refinement: 2.774
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No