Information card for entry 7062346

Structure parameters

• Formula: C31 H29 Br F6 Fe N0 O0 P3
• Calculated formula: C31 H29 Br F6 Fe P3
• SMILES: [Fe]12345(Br)([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and structural and spectroscopic properties of a cyanido-bridged mixed-valence compound [Fe–NC–Ru–CN–Fe]
• Authors of publication: Liu, Ming; Xiong, Yan; Xu, Weixiu; Wang, Yong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 14
• Pages of publication: 6796 - 6803
• a: 13.129 ± 0.005 Å
• b: 12.844 ± 0.004 Å
• c: 18.599 ± 0.006 Å
• α: 90°
• β: 96.68 ± 0.005°
• γ: 90°
• Cell volume: 3115 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No