Information card for entry 7002152

Structure parameters

• Formula: C25 H28 N6 O9 Zn
• Calculated formula: C25 H27 N6 O9 Zn
• SMILES: [Zn]([n]1[nH]c(cc1C)C)(OC(=O)c1ccc(cc1)N(=O)=O)(OC(=O)c1ccc(cc1)N(=O)=O)[n]1c(cc(C)[nH]1)C.OC
• 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: 12.5156 ± 0.0011 Å
• b: 13.3426 ± 0.0013 Å
• c: 19.6335 ± 0.0019 Å
• α: 102.918 ± 0.004°
• β: 90.692 ± 0.004°
• γ: 113.34 ± 0.003°
• Cell volume: 2915.5 ± 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: 0.1502
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2113
• Weighted residual factors for all reflections included in the refinement: 0.2505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No