Information card for entry 2225822

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aquacopper(II)]bis[μ-bis(3,5-dimethyl-1<i>H</i>- pyrazol-4-yl) selenide] bis(tetrafluoridoborate) bis(triphenylphosphine oxide) monohydrate]
• Formula: C56 H64 B2 Cu F8 N8 O5 P2 Se2
• Calculated formula: C56 H64 B2 Cu F8 N8 O5 P2 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.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.O.O.O.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: <i>catena</i>-Poly[[[aquacopper(II)]bis[μ-bis(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl) selenide]] bis(tetrafluoridoborate) bis(triphenylphosphine oxide) monohydrate]
• Authors of publication: Seredyuk, Maksym; Znovjyak, Kateryna O.; Moroz, Yurii S.; Pavlenko, Vadim A.; Fritsky, Igor O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: m527
• a: 21.456 ± 0.0004 Å
• b: 15.359 ± 0.0004 Å
• c: 18.491 ± 0.0006 Å
• α: 90°
• β: 97.74 ± 0.02°
• γ: 90°
• Cell volume: 6038.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes