Information card for entry 1529258

Structure parameters

• Formula: C19.5 H15 N4 O0.5
• Calculated formula: C19.5 H15 N4 O0.5
• SMILES: n1c2ccccc2[nH]c1c1nccc2c1[nH]c1c2cccc1.O=C(C)C
• Title of publication: Cyclometalated iridium(iii) complexes as lysosome-targeted photodynamic anticancer and real-time tracking agents
• Authors of publication: He, Liang; Li, Yi; Tan, Cai-Ping; Ye, Rui-Rong; Chen, Mu-He; Cao, Jian-Jun; Ji, Liang-Nian; Mao, Zong-Wan
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5409
• a: 11.4678 ± 0.0017 Å
• b: 19.447 ± 0.003 Å
• c: 15.154 ± 0.002 Å
• α: 90°
• β: 112.202 ± 0.002°
• γ: 90°
• Cell volume: 3129 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No