Information card for entry 7044231

Structure parameters

• Formula: C68 H74 Br2 Cu2 N8 O12 P2
• Calculated formula: C68 H74 Br2 Cu2 N8 O12 P2
• SMILES: c1cccc2c3cc(cc4[n]3[Cu]3([n]12)([n]1c4cccc1)OP(=O)(Oc1c(cc(cc1C(C)C)Br)C(C)C)O[Cu]12([n]4ccccc4c4cc(cc([n]14)c1[n]2cccc1)c1ccncc1)OP(=O)(Oc1c(cc(Br)cc1C(C)C)C(C)C)O3)c1ccncc1.OC.CO.OC.OC
• Title of publication: Selective formation of discrete versus polymeric copper organophosphates: DNA cleavage and cytotoxic activity
• Authors of publication: Bhat, Gulzar A.; Maqbool, Raihana; Dar, Aijaz; Hussain, Mahboob Ul; Murugavel, Ramaswamy
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.852 ± 0.002 Å
• b: 13.329 ± 0.002 Å
• c: 14.065 ± 0.002 Å
• α: 118.274 ± 0.01°
• β: 111.66 ± 0.02°
• γ: 91.178 ± 0.016°
• Cell volume: 1766.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No