Information card for entry 7705823

Structure parameters

• Formula: C25 H29 Cl Cu Fe N3
• Calculated formula: C25 H29 Cl Cu Fe N3
• SMILES: [Cu](Cl)c1n(n[n+](c1[c]12[c]3([Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)C(C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Planar-chiral ferrocene-based triazolylidene copper complexes: synthesis, characterization, and catalysis in asymmetric borylation of α,β-unsaturated ester.
• Authors of publication: Haraguchi, Ryosuke; Yamazaki, Tatsuro; Torita, Koki; Ito, Tatsuki; Fukuzawa, Shin-Ichi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 48
• Pages of publication: 17578 - 17583
• a: 15.573 ± 0.006 Å
• b: 10.617 ± 0.004 Å
• c: 31.122 ± 0.013 Å
• α: 90°
• β: 98.741 ± 0.005°
• γ: 90°
• Cell volume: 5086 ± 3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No