Information card for entry 2225571

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aquacopper(II)]-bis[μ-bis(3,5-dimethyl-1<i>H</i>- pyrazol-4-yl) selenide-κ^2^<i>N</i>^2^:<i>N</i>^2'^]] dichloride monohydrate]
• Formula: C20 H32 Cl2 Cu N8 O2 Se2
• Calculated formula: C20 H32 Cl2 Cu N8 O2 Se2
• SMILES: [Cu]1([OH2])([n]2[nH]c(c([Se]c3c([n]([nH]c3C)[Cu]([OH2])[n]3[nH]c(c([Se]c4c([n]1[nH]c4C)C)c3C)C)C)c2C)C)([n]1[nH]c(c([Se]c2c(n[nH]c2C)C)c1C)C)[n]1[nH]c(c([Se]c2c(n[nH]c2C)C)c1C)C.O.O.[Cl-].[Cl-].[Cl-].[Cl-]
• Title of publication: <i>catena</i>-Poly[[[aquacopper(II)]-bis[μ-bis(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl) selenide-κ^2^<i>N</i>^2^:<i>N</i>^2'^]] dichloride monohydrate]
• Authors of publication: Seredyuk, Maksym; Moroz, Yurii S.; Znovjyak, Kateryna O.; Pavlenko, Vadim A.; Fritsky, Igor O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m363
• a: 11.332 ± 0.001 Å
• b: 13.229 ± 0.002 Å
• c: 18.786 ± 0.001 Å
• α: 90°
• β: 92.45 ± 0.03°
• γ: 90°
• Cell volume: 2813.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0285
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes