Information card for entry 1565672

Structure parameters

• Formula: C32 H46 Cl4 Fe2 N6 O23
• Calculated formula: C32 H46 Cl4 Fe2 N6 O23
• SMILES: c1cccc2C[N]34Cc5cccc[n]5[Fe]54([n]12)(O[Fe]1246[n]7ccccc7C[N]1(Cc1cccc[n]21)CC[O]4CC[OH]6)[O](CC3)CC[OH]5.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].O.[O-]Cl(=O)(=O)=O.O
• Title of publication: Bioinspired nonheme iron complex that triggers mitochondrial apoptotic signalling pathway specifically for colorectal cancer cells
• Authors of publication: Lee, Yool; Oh, Chaeun; Kim, Jin; Park, Myong-Suk; Bae, Woo Kyun; Yoo, Kyung Hyun; Hong, Seungwoo
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 737 - 747
• a: 15.9079 ± 0.0012 Å
• b: 17.3412 ± 0.0013 Å
• c: 16.1343 ± 0.0012 Å
• α: 90°
• β: 90.724 ± 0.001°
• γ: 90°
• Cell volume: 4450.5 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0325
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No