Information card for entry 4129775

Structure parameters

• Formula: C43 H71 N5 O7 S3 Zn
• Calculated formula: C43 H71 N5 O7 S3 Zn
• SMILES: [Zn]123([OH2])N(S(=O)(=O)c4ccc(C)cc4)CC[N]2(CCN1S(=O)(=O)c1ccc(C)cc1)CCN3S(=O)(=O)c1ccc(cc1)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Hydrogen Peroxide Complex of Zinc.
• Authors of publication: Wallen, Christian M.; Bacsa, John; Scarborough, Christopher C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 46
• Pages of publication: 14606 - 14609
• a: 13.4908 ± 0.0018 Å
• b: 18.694 ± 0.003 Å
• c: 19.366 ± 0.003 Å
• α: 98.2422 ± 0.0018°
• β: 92.1817 ± 0.0019°
• γ: 108.396 ± 0.0018°
• Cell volume: 4568.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No