Information card for entry 4333105

Structure parameters

• Chemical name: 3,5-bis(3,4,5-trimethoxyphenyl)pyrazole
• Formula: C21 H24 N2 O6
• Calculated formula: C21 H24 N2 O6
• SMILES: O(c1cc(c2n[nH]c(c2)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC)C
• Title of publication: Supramolecular Structures and Columnar Mesophase Induction in Nondiscoid Pyrazoles by Complexation to Rhodium(I)
• Authors of publication: Giménez, Raquel; Elduque, Anabel; López, José Antonio; Barberá, Joaquín; Cavero, Emma; Lantero, Ignacio; Oro, Luis A.; Serrano, José Luis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10363 - 10370
• a: 21.2193 ± 0.0016 Å
• b: 21.2193 ± 0.0016 Å
• c: 18.4841 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8322.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No