Information card for entry 7042620

Structure parameters

• Formula: C30 H41 Cl F6 Ir N4 P
• Calculated formula: C30 H41 Cl F6 Ir N4 P
• SMILES: [Ir]12345([c]6([c]1(C)[c]2(C)[c]3([c]46c1ccccc1)C)C)(=C1N(CCCC)C=CN1CN1C=CN(C=51)CCCC)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Half-Sandwich Iridium N-Heterocyclic Carbene Anticancer Complexes
• Authors of publication: Wang, Chuanlan; Liu, Jinfeng; Tian, Zhenzhen; Tian, Meng; Tian, Laijin; Zhao, Wenqian; Liu, Zhe
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.7275 ± 0.001 Å
• b: 15.8732 ± 0.0011 Å
• c: 14.1827 ± 0.001 Å
• α: 90°
• β: 95.017 ± 0.001°
• γ: 90°
• Cell volume: 3302.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No