Information card for entry 4307557

Structure parameters

• Chemical name: ([Bis-(3,5-di-tert-butyl-2-hydroxy-benzyl)-amino]-acetato) (dipyrido[3,2-d:2',3'-f]quinoxaline)iron(III) acetonitrile solvate
• Formula: C48 H57 Fe N6 O4
• Calculated formula: C48 H54 Fe N6 O4
• SMILES: [Fe]1234([n]5cccc6c7c(c8ccc[n]1c8c56)nccn7)[N](Cc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O2)(CC(=O)O4)Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C.CC#N
• Title of publication: Ternary Iron(III) Complex Showing Photocleavage of DNA in the Photodynamic Therapy Window
• Authors of publication: Mithun Roy; Sounik Saha; Ashis K. Patra; Munirathinam Nethaji; Akhil R. Chakravarty
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4368 - 4370
• a: 14.907 ± 0.006 Å
• b: 13.736 ± 0.006 Å
• c: 21.759 ± 0.009 Å
• α: 90°
• β: 92.844 ± 0.009°
• γ: 90°
• Cell volume: 4450 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1635
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.2337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No