Information card for entry 7716389

Structure parameters

• Formula: C46 H30 Cl Ir N6
• Calculated formula: C46 H30 Cl Ir N6
• Title of publication: Towards efficient Ir(III) anticancer photodynamic therapy agents by extending π-conjugation on N^N ligands.
• Authors of publication: Sanz-Villafruela, Juan; Bermejo-Casadesús, Cristina; Martínez-Alonso, Marta; Moro, Artur; Lima, João C; Massaguer, Anna; Espino, Gustavo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 27
• Pages of publication: 11393 - 11409
• a: 23.101 ± 0.002 Å
• b: 21.839 ± 0.002 Å
• c: 17.1508 ± 0.0018 Å
• α: 90°
• β: 103.143 ± 0.004°
• γ: 90°
• Cell volume: 8426 ± 1.4 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 K
• Number of distinct elements: 5
• 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: 0.0768
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No