Information card for entry 7002158

Structure parameters

• Formula: C31 H28 N2 O5 Zn
• Calculated formula: C31 H28 N2 O5 Zn
• SMILES: C(=O)(c1ccc(c2ccccc2)cc1)O[Zn]([n]1c(C)cc(C)[nH]1)(OC(=O)c1ccc(c2ccccc2)cc1)[OH2]
• 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: 27.9057 ± 0.0013 Å
• b: 5.8951 ± 0.0003 Å
• c: 16.6768 ± 0.0008 Å
• α: 90°
• β: 96.39 ± 0.002°
• γ: 90°
• Cell volume: 2726.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0805
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No