Information card for entry 7023334

Structure parameters

• Formula: C66 H65 F6 Fe2 N O0.5 P5
• Calculated formula: C66 H65 F6 Fe2 N O0.5 P5
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[N][Fe]16789([P]([C@@H](C[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)[cH]1[cH]6[cH]7[cH]8[cH]91)[cH]1[cH]2[cH]3[cH]4[cH]51.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• Title of publication: Synthesis, spectral and redox switchable cubic NLO properties of chiral dinuclear iron cyanide/isocyanide-bridged complexes.
• Authors of publication: Ma, Xiao; Lin, Chen-Sheng; Zhang, Hui; Lin, Yi-Ji; Hu, Sheng-Min; Sheng, Tian-Lu; Wu, Xin-Tao
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 34
• Pages of publication: 12452 - 12459
• a: 12.049 ± 0.008 Å
• b: 12.43 ± 0.007 Å
• c: 23.884 ± 0.018 Å
• α: 75.14 ± 0.03°
• β: 77.48 ± 0.03°
• γ: 66.54 ± 0.03°
• Cell volume: 3145 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No