Information card for entry 4343524

Structure parameters

• Formula: C43 H29 B Cl2 F7 Ir N6
• Calculated formula: C43 H29 B Cl2 F7 Ir N6
• SMILES: [Ir]123([n]4ccccc4c4ccccc14)([n]1ccccc1c1ccccc21)n1cccc2c1c1[n]3cccc1c1c2nc([nH]1)c1ccc(cc1)C(F)(F)F.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Cyclometalated Iridium(III) Imidazole Phenanthroline Complexes as Luminescent and Electrochemiluminescent G-Quadruplex DNA Binders.
• Authors of publication: Castor, Katherine J.; Metera, Kimberly L.; Tefashe, Ushula M.; Serpell, Christopher J.; Mauzeroll, Janine; Sleiman, Hanadi F.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 6958 - 6967
• a: 19.094 ± 0.0014 Å
• b: 29.615 ± 0.002 Å
• c: 13.6657 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7727.5 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for all reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8782
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No