Information card for entry 7051039

Structure parameters

• Formula: C45 H40 Cl Cu N2 O4 P2
• Calculated formula: C45 H40 Cl Cu N2 O4 P2
• SMILES: [Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[N]1C(N=C2C=CC=CC=12)(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: First structurally characterised metal complex of a 2H-benzimidazole derivative. Copper mediated synthesis of 2,2-dimethyl-2H-benzimidazole from 1,2-phenylenediamine and acetone
• Authors of publication: Hati, Sanchita; Patra, Goutam K.; Naskar, Jnan P.; Drew, Michael G. B.; Datta, Dipankar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 218
• a: 39.72 ± 0.04 Å
• b: 10.198 ± 0.013 Å
• c: 24.59 ± 0.03 Å
• α: 90°
• β: 123.777 ± 0.01°
• γ: 90°
• Cell volume: 8279 ± 17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No