Information card for entry 7055804

Structure parameters

• Formula: C27 H31 N O10 Zn2
• Calculated formula: C27 H31 N O10 Zn2
• SMILES: C(=O)(c1ccccc1)O[Zn]12[O]=C(c3ccccc3)O[Zn]345([N](CC[OH]4)(CC[OH]3)CC[O]25)[O]=C(c2ccccc2)O1.O
• Title of publication: Structurally well-characterized new multinuclear Cu(II) and Zn(II) clusters: X-ray crystallography, theoretical studies, and applications in catalysis
• Authors of publication: Ansari, Istikhar A.; Sama, Farasha; Raizada, Mukul; Shahid, M.; Ahmad, Musheer; Siddiqi, Zafar A.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 9840 - 9852
• a: 14.49 ± 0.04 Å
• b: 11.44 ± 0.03 Å
• c: 18.17 ± 0.05 Å
• α: 90°
• β: 109.49 ± 0.05°
• γ: 90°
• Cell volume: 2839 ± 13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No