Information card for entry 4324011

Structure parameters

• Formula: C16 H13 Br2 Cu N3 O S
• Calculated formula: C16 H13 Br2 Cu N3 O S
• SMILES: [Cu]12(Br)(Br)[n]3c4c(sc3C[O]1Cc1[n]2c2c([nH]1)cccc2)cccc4
• Title of publication: A Route to Bis(benzimidazole) Ligands with Built-In Asymmetry: Potential Models of Protein Binding Sites Having Histidines of Different Basicity
• Authors of publication: Craig J. Matthews; Troy A. Leese; William Clegg; Mark R. J. Elsegood; Lynne Horsburgh; Joyce C. Lockhart
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 7563 - 7571
• a: 7.313 ± 0.0009 Å
• b: 15.861 ± 0.002 Å
• c: 14.846 ± 0.002 Å
• α: 90°
• β: 98.318 ± 0.003°
• γ: 90°
• Cell volume: 1703.9 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.0752
• Goodness-of-fit parameter for all reflections: 1.192
• Goodness-of-fit parameter for significantly intense reflections: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No