Information card for entry 7002154

Structure parameters

• Formula: C51 H56 N13 O18 Zn2
• Calculated formula: C51 H55 N13 O18 Zn2
• SMILES: [Zn]([n]1c(cc(C)[nH]1)C)([n]1c(cc(C)[nH]1)C)(OC(=O)c1ccc(cc1)N(=O)=O)OC(=O)c1ccc(cc1)N(=O)=O.N(C=O)(C)C.O
• Title of publication: Solvent induced reactivity of 3,5-dimethylpyrazole towards zinc (II) carboxylates
• Authors of publication: Sarma, Rupam; Kalita, Dipjyoti; Baruah, Jubaraj B.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 36
• Pages of publication: 7428 - 7436
• a: 12.7147 ± 0.0012 Å
• b: 14.245 ± 0.0014 Å
• c: 17.2331 ± 0.0014 Å
• α: 76.935 ± 0.004°
• β: 82.892 ± 0.006°
• γ: 84.316 ± 0.006°
• Cell volume: 3008.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2444
• Weighted residual factors for all reflections included in the refinement: 0.2604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No