Information card for entry 7013002

Structure parameters

• Formula: C20 H42 N8 Ni O6
• Calculated formula: C20 H42 N8 Ni O6
• SMILES: [Ni]1234([NH]5[C@@H]6CCCC[C@H]6[NH]1CC[NH]2CC5)[NH]1[C@@H]2CCCC[C@H]2[NH]3CC[NH]4CC1.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Geometrical isomerism in octahedral complexes arising from the presence of a fused ring on a triaza macrocycle
• Authors of publication: Comba, Peter; DeIuliis, Geoffry N.; Lawrance, Geoffrey A.; Luther, Stephan M.; Maeder, Marcel; Nolan, Annette L.; Robertson, Mark J.; Turner, Peter
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 11
• Pages of publication: 2188
• a: 8.59 ± 0.002 Å
• b: 11.754 ± 0.003 Å
• c: 12.725 ± 0.003 Å
• α: 90°
• β: 103.509 ± 0.004°
• γ: 90°
• Cell volume: 1249.3 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No