Information card for entry 7015787

Structure parameters

• Formula: C21 H33.5 Cu4 I4 N8.5 Se4
• Calculated formula: C20 H32 Cu4 I4 N8 Se4
• SMILES: C1(N(C)C=CN1C)=[Se]1[Cu]234[I]5[Cu]1(I)[Se](=C1N(C)C=CN1C)[Cu]125[I]3[Cu](I)([Se]4=C2N(C)C=CN2C)[Se]1=C1N(C)C=CN1C
• Title of publication: Synthesis, characterization, and DFT studies of thione and selone Cu(I) complexes with variable coordination geometries.
• Authors of publication: Kimani, Martin M.; Bayse, Craig A.; Brumaghim, Julia L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 14
• Pages of publication: 3711 - 3723
• a: 18.802 ± 0.004 Å
• b: 12.883 ± 0.003 Å
• c: 8.48 ± 0.0017 Å
• α: 90°
• β: 95.07 ± 0.03°
• γ: 90°
• Cell volume: 2046 ± 0.8 ų
• Cell temperature: 168.15 K
• Ambient diffraction temperature: 168.15 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No