Information card for entry 7714479

Structure parameters

• Formula: C42 H30 Br2 Fe N6
• Calculated formula: C42 H30 Br2 Fe N6
• SMILES: [Br-].[Br-].[Fe]1234([n]5ccccc5c5[n]1c(cc(c5)c1ccccc1)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1ccccc1)c1[n]4cccc1
• 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: 11.0404 ± 0.0002 Å
• b: 17.8911 ± 0.0003 Å
• c: 19.1777 ± 0.0003 Å
• α: 82.884 ± 0.001°
• β: 82.618 ± 0.001°
• γ: 73.738 ± 0.001°
• Cell volume: 3590.97 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No