Information card for entry 2236027

Structure parameters

• Chemical name: <i>catena</i>-Poly[[tetraaquacopper(II)]-μ-pyrazine-2-carboxamide- κ^3^<i>N</i>^4^:<i>N</i>^1^,<i>O</i>-[bis(sulfato-κ<i>O</i>)copper(II)]- μ-pyrazine-2-carboxamide-κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^]
• Formula: C5 H9 Cu N3 O7 S
• Calculated formula: C5 H9 Cu N3 O7 S
• SMILES: [Cu]12([n]3cc[n]([Cu]([OH2])([OH2])([n]4cc[n]5[Cu]6([O]=C(c5c4)N)(OS(=O)(=O)[O-])([n]4cc[n]cc4C(N)=[O]6)OS(=O)(=O)[O-])([OH2])[OH2])cc3C(N)=[O]1)(OS(=O)(=O)[O-])([n]1cc[n]([Cu]([OH2])([OH2])([OH2])[OH2])cc1C(N)=[O]2)OS(=O)(=O)[O-]
• Title of publication: <i>catena</i>-Poly[[tetraaquacopper(II)]-μ-pyrazine-2-carboxamide-κ^3^<i>N</i>^4^:<i>N</i>^1^,<i>O</i>-[bis(sulfato-κ<i>O</i>)copper(II)]-μ-pyrazine-2-carboxamide-κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^]
• Authors of publication: Shirvan, Sadif A.; Haydari Dezfuli, Sara
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m1082 - m1083
• a: 11.2699 ± 0.0012 Å
• b: 7.3799 ± 0.0007 Å
• c: 11.8669 ± 0.0015 Å
• α: 90°
• β: 95.267 ± 0.009°
• γ: 90°
• Cell volume: 982.81 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes