Information card for entry 7043254

Structure parameters

• Chemical name: 3
• Formula: C47 H34 F6 Ir N6 O P
• Calculated formula: C47 H34 F6 Ir N6 O P
• SMILES: [Ir]123([n]4c(cccc4)c4c1cccc4)([n]1c(c4cc(c5c(=O)[nH]c6ccc(C)cc6c5)cc([n]24)c2ncccc2)cccc1)[n]1c(c2c3cccc2)cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Influence of substituents on DNA and protein binding of cyclometalated Ir(III) complexes and anticancer activity
• Authors of publication: Mukhopadhyay, Sujay; Singh, Roop Shikha; Paitandi, Rajendra Prasad; Sharma, Gunjan; Koch, Biplob; Pandey, Shankar
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.8319 ± 0.0012 Å
• b: 8.449 ± 0.0008 Å
• c: 35.502 ± 0.004 Å
• α: 90°
• β: 99.459 ± 0.003°
• γ: 90°
• Cell volume: 4388.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1253
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No