Information card for entry 2233507

Structure parameters

• Chemical name: Aqua[1,8-bis(pyridin-2-yl)-3,6-dithiaoctane- κ^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>N</i>']copper(II) dinitrate acetonitrile monosolvate
• Formula: C18 H25 Cu N5 O7 S2
• Calculated formula: C18 H25 Cu N5 O7 S2
• SMILES: c1cccc2CC[S]3CC[S]4CCc5cccc[n]5[Cu]34([n]12)[OH2].CC#N.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Aqua[1,8-bis(pyridin-2-yl)-3,6-dithiaoctane-κ^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>N</i>']copper(II) dinitrate acetonitrile monosolvate
• Authors of publication: Manzanera-Estrada, Mayra; Flores-Alamo, Marcos; Grevy M., Jean-Michel; Ruiz-Azuara, Lena; Ortiz-Frade, Luis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m135 - m136
• a: 8.8409 ± 0.0005 Å
• b: 10.814 ± 0.0005 Å
• c: 13.5141 ± 0.0006 Å
• α: 79.895 ± 0.004°
• β: 71.5 ± 0.004°
• γ: 69.817 ± 0.004°
• Cell volume: 1146.86 ± 0.11 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes