Information card for entry 4109938

Structure parameters

• Chemical name: Dichlorobis(3,5-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole)zinc(II)
• Formula: C43 H50 Cl4 N4 O12 Zn
• Calculated formula: C43 H50 Cl4 N4 O12 Zn
• SMILES: [Zn](Cl)([n]1[nH]c(cc1c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1)(Cl)[n]1[nH]c(cc1c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1.C(Cl)Cl
• Title of publication: Tetrahedral Zinc Complexes with Liquid Crystalline and Luminescent Properties: Interplay Between Nonconventional Molecular Shapes and Supramolecular Mesomorphic Order
• Authors of publication: Emma Cavero; Santiago Uriel; Pilar Romero; José Luis Serrano; Raquel Giménez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 11608 - 11618
• a: 10.8967 ± 0.0004 Å
• b: 14.546 ± 0.0007 Å
• c: 16.0768 ± 0.0009 Å
• α: 80.091 ± 0.004°
• β: 69.48 ± 0.004°
• γ: 74.809 ± 0.004°
• Cell volume: 2294.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No