Information card for entry 7036193

Structure parameters

• Chemical name: [Cu2(BmmMe)3](BF4)2
• Formula: C27 H36 B2 Cu2 F8 N12 S6
• Calculated formula: C27 H36 B2 Cu2 F8 N12 S6
• SMILES: [Cu]123([Cu]45([S]1=C1N(C=CN1CN1C(N(C=C1)C)=[S]24)C)[S]=C1N(C=CN1CN1C(N(C=C1)C)=[S]5)C)[S]=C1N(C=CN1CN1C(N(C=C1)C)=[S]3)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 14.997 ± 0.007 Å
• b: 15.362 ± 0.007 Å
• c: 17.487 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4029 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No