Information card for entry 7036194

Structure parameters

• Chemical name: [Cu2(BsemMe)3](BF4)2
• Formula: C29 H39 B2 Cu2 F8 N13 Se6
• Calculated formula: C29 H39 B2 Cu2 F8 N13 Se6
• SMILES: [Cu]123([Cu]45([Se]1=C1N(C)C=CN1CN1C(=[Se]24)N(C)C=C1)[Se]=C1N(C)C=CN1CN1C=CN(C)C1=[Se]5)[Se]=C1N(C)C=CN1CN1C=CN(C)C1=[Se]3.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
• Title of publication: Dinuclear copper(i) complexes with N-heterocyclic thione and selone ligands: synthesis, characterization, and electrochemical studies.
• Authors of publication: Kimani, Martin M.; Watts, David; Graham, Leigh A.; Rabinovich, Daniel; Yap, Glenn P. A.; Brumaghim, Julia L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 37
• Pages of publication: 16313 - 16324
• a: 11.972 ± 0.002 Å
• b: 14.325 ± 0.003 Å
• c: 15.568 ± 0.003 Å
• α: 89.59 ± 0.02°
• β: 77.29 ± 0.03°
• γ: 68.69 ± 0.03°
• Cell volume: 2418.6 ± 1 ų
• Cell temperature: 168.15 K
• Ambient diffraction temperature: 168.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No