Information card for entry 7017094

Structure parameters

• Formula: C16 H20 Br10 Cu4 N8 O
• Calculated formula: C16 H20 Br10 Cu4 N8 O
• SMILES: Brc1[n]([Cu]234[Br][Cu]56([Br][Cu]7([Br]2)([Br][Cu]([Br]5)([Br]3)([O]467)[n]2c(Br)n(cc2)C)[n]2c(Br)n(cc2)C)[n]2c(Br)n(cc2)C)ccn1C
• Title of publication: A Sandmeyer type reaction for bromination of 2-mercapto-1-methyl-imidazoline (N(2)C(4)H(6)S) into 2-bromo-1-methyl-imidazole (N(2)C(4)H(5)Br) in presence of copper(i) bromide.
• Authors of publication: Lobana, Tarlok S.; Sultana, Razia; Butcher, Ray J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 43
• Pages of publication: 11382 - 11384
• a: 10.7306 ± 0.0007 Å
• b: 13.3805 ± 0.0005 Å
• c: 13.6898 ± 0.0005 Å
• α: 78.199 ± 0.003°
• β: 75.841 ± 0.004°
• γ: 83.739 ± 0.004°
• Cell volume: 1861.98 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1484
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No