Information card for entry 7015700

Structure parameters

• Formula: C28 H46 N16 Ni2 O18
• Calculated formula: C28 H46 N16 Ni2 O18
• SMILES: N(C=[O][Ni]1([n]2c3c4[n]([Ni]([n]3c(nc2Nc2ccccc2)N)([OH]C)([OH]C)([O]=CN(C)C)ON(=O)=O)c(nc([n]14)N)Nc1ccccc1)([OH]C)([OH]C)ON(=O)=O)(C)C.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Synthesis, structure and magnetism of homodinuclear complexes of Co, Ni and Cu supported by a novel bitriazine scaffold.
• Authors of publication: Reid, Derek J.; Cull, John E. W.; Chisholm, Kimberley D. S.; Langlois, Alexandre; Lin, Po-Heng; Long, Jérôme; Lebel, Olivier; Korobkov, Ilia; Wang, Ruiyao; Wuest, James D.; Murugesu, Muralee; Scott, Jennifer
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 18
• Pages of publication: 5009 - 5017
• a: 9.1073 ± 0.0001 Å
• b: 9.4828 ± 0.0001 Å
• c: 13.0297 ± 0.0002 Å
• α: 106.27 ± 0.001°
• β: 92.707 ± 0.001°
• γ: 93.283 ± 0.001°
• Cell volume: 1076.09 ± 0.02 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0734
• 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