Information card for entry 4037602

Structure parameters

• Formula: C34 H22 Br2 Fe2 N2
• Calculated formula: C34 H22 Br2 Fe2 N2
• SMILES: Brc1c(c(C#C[c]23[cH]4[Fe]56789%102([cH]([cH]45)[cH]36)[cH]2[cH]%10[cH]8[cH]9[cH]72)cnc1)c1c(cncc1Br)C#C[c]12[cH]3[Fe]4567891([cH]2[cH]6[cH]34)[cH]1[cH]5[cH]9[cH]7[cH]81
• Title of publication: Synthesis, resolution, and absolute configuration of chiral 4,4'-bipyridines.
• Authors of publication: Mamane, Victor; Aubert, Emmanuel; Peluso, Paola; Cossu, Sergio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2012
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 2579 - 2583
• a: 11.8083 ± 0.0002 Å
• b: 11.954 ± 0.0002 Å
• c: 19.8145 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2796.94 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No