Information card for entry 1550024

Structure parameters

• Formula: C54.25 H24 F20.75 Ir N8 O0.75 S0.25
• Calculated formula: C54.25 H24 F20.75 Ir N8 O0.75 S0.25
• SMILES: [Ir]123(n4c5ccc4C(=c4[n]2c(C(=c2n1c(=C(c1[n]3c(=C5c3c(F)c(F)c(F)c(F)c3F)cc1)c1c(c(c(F)c(F)c1F)F)F)cc2)c1c(F)c(F)c(F)c(F)c1F)cc4)c1c(F)c(F)c(F)c(F)c1F)(=C1N(C)C=CN1C)=C1N(C=CN1C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Luminescent ruffled iridium(III) porphyrin complexes containing N-heterocyclic carbene ligands: structures, spectroscopies and potent antitumor activities under dark and light irradiation conditions
• Authors of publication: Lam, Tsz Lung; Ka Chung, Tong; Yang, Chen; Kwong, Wai-Lun; Guan, Xiangguo; Li, Ming-De; Lo, Vanessa Kar-Yan; Chan, Sharon Lai-Fung; Phillips, David Lee; Lok, Chun-Nam; Che, Chi-Ming
• Journal of publication: Chemical Science
• Year of publication: 2018
• a: 24.7628 ± 0.0007 Å
• b: 23.6873 ± 0.0007 Å
• c: 39.6486 ± 0.0013 Å
• α: 90°
• β: 95.9405 ± 0.0017°
• γ: 90°
• Cell volume: 23131.5 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1624
• Residual factor for significantly intense reflections: 0.1073
• Weighted residual factors for significantly intense reflections: 0.2648
• Weighted residual factors for all reflections included in the refinement: 0.2863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No