Information card for entry 7013099

Structure parameters

• Formula: C26 H58 Cl4 N8 Ni2 O7
• Calculated formula: C26 H58 Cl4 N8 Ni2 O7
• SMILES: C1C[NH]2CCC[NH]3Cc4[n]5[Ni]23([NH](Cc5ccc4)CCC[NH]2CCC[NH]3Cc4cccc5C[NH]([Ni]23([n]45)([OH2])[OH2])C1)([OH2])[OH2].[Cl-].[Cl-].O.O.[Cl-].[Cl-].O
• Title of publication: Metal complexes of a dipyridine octaazamacrocycle: stability constants, structural and modelling studies
• Authors of publication: Carla Cruz; Sílvia Carvalho; Rita Delgado; Michael G. B. Drew; Vítor Félix; Brian J. Goodfellow
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 16
• Pages of publication: 3172 - 3183
• a: 32.098 ± 0.034 Å
• b: 16.04 ± 0.017 Å
• c: 7.471 ± 0.008 Å
• α: 90°
• β: 100.88 ± 0.01°
• γ: 90°
• Cell volume: 3777 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1973
• Residual factor for significantly intense reflections: 0.1043
• Weighted residual factors for significantly intense reflections: 0.2775
• Weighted residual factors for all reflections included in the refinement: 0.316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No