Information card for entry 7705822

Structure parameters

• Formula: C25 H29 Cl Cu Fe N3
• Calculated formula: C25 H29 Cl Cu Fe N3
• SMILES: [Cu](Cl)c1n(n[n+](c1c1c(cc(cc1C)C)C)C)[c]12[Fe]3456789([cH]1[cH]3[cH]4[c]25C(C)C)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 8.244 ± 0.004 Å
• b: 15.11 ± 0.006 Å
• c: 9.885 ± 0.004 Å
• α: 90°
• β: 107.249 ± 0.005°
• γ: 90°
• Cell volume: 1176 ± 0.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.0991
• 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