Information card for entry 2242595

Structure parameters

• Chemical name: Bis[bis(3,5-diisopropylpyrazol-1-yl)acetato]zinc(II)
• Formula: C40 H62 N8 O4 Zn
• Calculated formula: C40 H62 N8 O4 Zn
• SMILES: [Zn]1234(OC(=O)C(n5[n]1c(C(C)C)cc5C(C)C)n1[n]3c(cc1C(C)C)C(C)C)OC(=O)C(n1[n]2c(cc1C(C)C)C(C)C)n1[n]4c(cc1C(C)C)C(C)C
• Title of publication: Crystal structure of a homoleptic zinc(II) complex based on bis(3,5-diisopropylpyrazol-1-yl)acetate
• Authors of publication: Elsberg, Josiah G.; Spiropulos, Nicholas G.; Colson, Adam C.; Brown, Eric C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1259 - 1262
• a: 10.1806 ± 0.0001 Å
• b: 16.9578 ± 0.0003 Å
• c: 12.4534 ± 0.0002 Å
• α: 90°
• β: 96.9735 ± 0.001°
• γ: 90°
• Cell volume: 2134.06 ± 0.06 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes