Information card for entry 4032735

Structure parameters

• Chemical name: 7-azainzole zinc acetate dimer
• Formula: C22 H24 N4 O8 Zn2
• Calculated formula: C22 H24 N4 O8 Zn2
• SMILES: c1ccc2cc[nH]c2[n]1[Zn]1([O]=C(C)O[Zn]([n]2cccc3cc[nH]c23)([O]=C(C)O1)OC(=O)C)OC(=O)C
• Title of publication: Zinc Acetate-Promoted Buchwald-Hartwig Couplings of Heteroaromatic Amines.
• Authors of publication: Ayothiraman, Rajaram; Rangaswamy, Sundaramurthy; Maity, Prantik; Simmons, Eric M.; Beutner, Gregory L.; Janey, Jacob; Treitler, Daniel S.; Eastgate, Martin D.; Vaidyanathan, Rajappa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 14
• Pages of publication: 7420 - 7427
• a: 19.8444 ± 0.0009 Å
• b: 8.1601 ± 0.0004 Å
• c: 15.9017 ± 0.0008 Å
• α: 90°
• β: 109.063 ± 0.003°
• γ: 90°
• Cell volume: 2433.8 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No