Information card for entry 1512250

Structure parameters

• Formula: C29 H34 Br Cu N9 O2 P
• Calculated formula: C29 H34 Br Cu N9 O2 P
• SMILES: [Cu]1(Br)([P](CCC#N)(CCC#N)CCC#N)[n]2cccc3c4nccnc4c4ccc[n]1c4c23.O=CN(C)C.O=CN(C)C
• Title of publication: Novel mixed-ligand copper(i) complexes: role of diimine ligands on cytotoxicity and genotoxicity.
• Authors of publication: Gandin, Valentina; Porchia, Marina; Tisato, Francesco; Zanella, Alessandro; Severin, Emilia; Dolmella, Alessandro; Marzano, Cristina
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2013
• Journal volume: 56
• Journal issue: 18
• Pages of publication: 7416 - 7430
• a: 39.605 ± 0.008 Å
• b: 14.234 ± 0.003 Å
• c: 11.434 ± 0.002 Å
• α: 90°
• β: 96.11 ± 0.03°
• γ: 90°
• Cell volume: 6409 ± 2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0385
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No