Information card for entry 1565673

Structure parameters

• Formula: C16 H21 Cl2 Mn N3 O2
• Calculated formula: C16 H21 Cl2 Mn N3 O2
• SMILES: [Mn]123(Cl)(Cl)[n]4ccccc4C[N]1(Cc1[n]2cccc1)CC[O]3CCO
• 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: 14.289 ± 0.004 Å
• b: 8.933 ± 0.002 Å
• c: 28.022 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3576.8 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No