Information card for entry 4334281

Structure parameters

• Formula: C31 H31 Cl Ir N3 O
• Calculated formula: C31 H31 Cl Ir N3 O
• SMILES: [Ir]12345(Cl)([n]6cccc6=C(c6ccc(OCc7ccccn7)cc6)c6cccn16)[c]1([c]5([c]4([c]2([c]31C)C)C)C)C
• Title of publication: DNA Binding and Anti-Cancer Activity of Redox-Active Heteroleptic Piano-Stool Ru(II), Rh(III), and Ir(III) Complexes Containing 4-(2-Methoxypyridyl)phenyldipyrromethene
• Authors of publication: Rakesh Kumar Gupta; Rampal Pandey; Gunjan Sharma; Ritika Prasad; Biplob Koch; Saripella Srikrishna; Pei-Zhou Li; Qiang Xu; Daya Shankar Pandey
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3687 - 3698
• a: 10.536 ± 0.002 Å
• b: 18.093 ± 0.004 Å
• c: 14.968 ± 0.003 Å
• α: 90°
• β: 92.2 ± 0.03°
• γ: 90°
• Cell volume: 2851.2 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No