Information card for entry 7026274

Structure parameters

• Common name: (Bis(?3-bromo)-tris(?4-bromo)-hexakis(2,2-dimethylaziridine) - hexacopper(i))bromide
• Chemical name: [Bis(?3-bromo)-tris(?4-bromo)-hexakis(2,2-dimethylaziridine) -hexacopper(I)]bromide
• Formula: C24 H54 Br6 Cu6 N6
• Calculated formula: C24 H54 Br6 Cu6 N6
• SMILES: [NH]1([Cu]2345[Cu]678([Br]3[Cu]358([Br]52[Cu]289([Br]46[Cu]468([Br]73[Cu]596([NH]3C(C3)(C)C)[Br]24)[NH]2C(C2)(C)C)[NH]2C(C2)(C)C)[NH]2C(C2)(C)C)[NH]2C(C2)(C)C)C(C1)(C)C.[Br-]
• Title of publication: Reactions of Cu(I)Br with aziridine derivatives. Synthesis, characterization and crystal structures of monomeric, dimeric and hexameric aziridine (= az) complexes of the formal type [CuBr(az)2]n (n = 1, 2) and [CuBr(az)]6.
• Authors of publication: Bobka, Roman; Roedel, J. Nicolas; Wirth, Stefan; Lorenz, Ingo-Peter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 42
• Pages of publication: 10142 - 10147
• a: 10.3534 ± 0.001 Å
• b: 10.3534 ± 0.001 Å
• c: 21.751 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2019.2 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No