Information card for entry 2210114

Structure parameters

• Chemical name: Di-μ-fluoro- bis[(acetonitrile){N,N'-bis[(dimethylamino)(morpholino)methylene]propane- 1,3-diamine}copper(II)] bis(hexafluorophosphate)
• Formula: C38 H74 Cu2 F14 N14 O4 P2
• Calculated formula: C38 H74 Cu2 F14 N14 O4 P2
• SMILES: CN(C(=[N]1CCC[N](=C(N2CCOCC2)N(C)C)[Cu]21[F][Cu]1([F]2)[N](=C(N(C)C)N2CCOCC2)CCC[N]1=C(N1CCOCC1)N(C)C)N1CCOCC1)C.[P](F)(F)(F)(F)(F)[F-].N#CC.[P](F)(F)(F)(F)(F)[F-].C(#N)C
• Title of publication: Di-μ-fluoro-bis[(acetonitrile){<i>N</i>,<i>N</i>'-bis[(dimethylamino)(morpholino)methylene]propane-1,3-diamine}copper(II)] bis(hexafluorophosphate): the first di-μ-fluoro-bridged dicopper bisguanidine compound
• Authors of publication: Herres‒Pawlis, Sonja; Flörke, Ulrich; Henkel, Gerald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2138 - m2140
• a: 11.1872 ± 0.0011 Å
• b: 19.1481 ± 0.0019 Å
• c: 12.2954 ± 0.0012 Å
• α: 90°
• β: 91.595 ± 0.002°
• γ: 90°
• Cell volume: 2632.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes