Information card for entry 1565671

Structure parameters

• Formula: C16 H25 Cl2 Fe N3 O12
• Calculated formula: C16 H25 Cl2 Fe N3 O12
• SMILES: [Fe]1234([N](Cc5[n]1cccc5)(Cc1[n]2cccc1)CC[O]4CC[OH]3)[OH2].[O-]Cl(=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: 14.194 ± 0.004 Å
• b: 10.712 ± 0.003 Å
• c: 15.769 ± 0.004 Å
• α: 90°
• β: 102.51 ± 0.004°
• γ: 90°
• Cell volume: 2340.7 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No