Information card for entry 7714481

Structure parameters

• Formula: C88 H68 Br5 Fe2 N12 O12
• Calculated formula: C88 H68 Br5 Fe2 N12 O12
• SMILES: Br[Br-]Br.[Br-].[Fe]1234([n]5ccccc5c5[n]1c(cc(c5)c1ccc(cc1)C(=O)O)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1ccc(cc1)C(=O)O)c1[n]4cccc1.O.O.[Br-].[Fe]1234([n]5ccccc5c5[n]1c(cc(c5)c1ccc(cc1)C(=O)O)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1ccc(cc1)C(=O)O)c1[n]4cccc1.O.O
• Title of publication: Fe(II) complexes of 2,2':6',2"-terpyridine ligands functionalized with substituted-phenyl groups: Synthesis, crystal structures and anticancer potential
• Authors of publication: Sun, Dameng; Huang, Xin; Man, Ruo-Jun; Jia, Xinjie; Song, Xinluan; Wang, Sihan; Xue, Xingyong; Liu, Hongming; Ma, Zhen
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.2636 ± 0.0001 Å
• b: 12.0848 ± 0.0002 Å
• c: 19.0429 ± 0.0003 Å
• α: 83.626 ± 0.001°
• β: 76.987 ± 0.001°
• γ: 87.498 ± 0.001°
• Cell volume: 2063.86 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No