Information card for entry 2010998

Structure parameters

• Chemical name: aqua(1,7-dioxa-4-thia-10-azacyclododecane)nitratocopper(II) nitrate
• Formula: C8 H21 Cu N5 O8
• Calculated formula: C8 H21 Cu N5 O8
• SMILES: [Cu]123([OH2])(ON(=O)(=O))[NH]4CC[O]3CC[NH]2CC[NH]1CC4.N(=O)(=O)[O-]
• Title of publication: The Ni^II^, Hg^II^ and Cu^II^ complexes of 12-membered-ring mixed-donor macrocycles
• Authors of publication: Marcus, Sebastian T.; Gahan, Lawrence R.; Bernhardt, Paul V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 655 - 658
• a: 8.6167 ± 0.0009 Å
• b: 9.3975 ± 0.0008 Å
• c: 10.118 ± 0.001 Å
• α: 95.627 ± 0.008°
• β: 112.107 ± 0.009°
• γ: 99.509 ± 0.009°
• Cell volume: 737.05 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0275
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes