Information card for entry 1506254

Structure parameters

• Common name: Parquette 1058
• Formula: C27 H22 Cl Cu N5 O4
• Calculated formula: C27 H22 Cl Cu N5 O4
• SMILES: [Cu]1234[n]5c(cc(Cl)cc5C(=O)N1c1ccccc1C1OC[C@@H]([N]2=1)C)C(=O)N3c1ccccc1C1OC[C@@H]([N]4=1)C
• Title of publication: Structural impact of coordinating a helical 2,6-pyridyl diamide with divalent metals.
• Authors of publication: Preston, Adam J.; Gallucci, Judith C.; Parquette, Jon R.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5259 - 5262
• a: 9.4787 ± 0.0001 Å
• b: 9.6895 ± 0.0001 Å
• c: 27.4742 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2523.34 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0288
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for all reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No