Information card for entry 7015793

Structure parameters

• Formula: C21 H33.5 Br4 Cu4 N8.5 Se4
• Calculated formula: C20 H32 Br4 Cu4 N8 Se4
• SMILES: CN1C(N(C)C=C1)=[Se]1[Cu]234[Br][Cu]3([Br]2)([Se](=C2N(C)C=CN2C)[Cu]1(Br))[Se](=C1N(C)C=CN1C)[Cu](Br)[Se]4=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: 18.374 ± 0.004 Å
• b: 12.867 ± 0.003 Å
• c: 8.4581 ± 0.0017 Å
• α: 90°
• β: 96.71 ± 0.03°
• γ: 90°
• Cell volume: 1986 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No