Information card for entry 1506257

Structure parameters

• Common name: Parquette 1123
• Formula: C75 H58 D8 N10 O8 S2 Zn2
• Calculated formula: C75 H58 D8 N10 O8 S2 Zn2
• SMILES: [Zn]1234[n]5c(cc(SCc6ccccc6)cc5C(=O)N1c1ccccc1C1OC[C@@H]([N]2=1)C)C(=O)N4c1ccccc1C1OC[C@@H]([N]3=1)C.c1(c([2H])c([2H])c([2H])c([2H])c1[2H])C([2H])([2H])[2H]
• 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: 9.3015 ± 0.0001 Å
• b: 15.645 ± 0.0002 Å
• c: 23.0613 ± 0.0003 Å
• α: 90°
• β: 95.222 ± 0.004°
• γ: 90°
• Cell volume: 3342 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No