Information card for entry 1550023

Structure parameters

• Formula: C55 H78 Cl2 F6 Ir N8 P
• Calculated formula: C55 H78 Cl2 F6 Ir N8 P
• SMILES: [Ir]123([n]4c5=Cc6n1c(c(c6CC)CC)C=c1[n]3c(C=c3n2c(=Cc4c(c5CC)CC)c(c3CC)CC)c(c1CC)CC)(=C1N(C=CN1C(C)C)C(C)C)=C1N(C(C)C)C=CN1C(C)C.ClCCl.[P](F)(F)(F)(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: 15.8369 ± 0.0012 Å
• b: 16.9326 ± 0.0013 Å
• c: 21.2999 ± 0.0016 Å
• α: 90°
• β: 97.044 ± 0.003°
• γ: 90°
• Cell volume: 5668.7 ± 0.7 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: 0.0529
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CUKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No