Information card for entry 8107624

Structure parameters

• Formula: C20 H28 N6 O2
• Calculated formula: C20 H28 N6 O2
• Title of publication: Crystal structure of [N(E),N′(E)]-N,N′-(1,4-phenylenedimethylidyne)bis-3,5-dimethyl-1H-pyrazol-4-amine di-methanol solvate, C18H20N6·2(CH3OH)
• Authors of publication: Fujisawa, Kiyoshi; Ageishi, Keigo; Harakuni, Seigo; Tiekink, Edward R. T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 5
• Pages of publication: 1005 - 1008
• a: 5.0063 ± 0.0002 Å
• b: 8.5627 ± 0.0005 Å
• c: 12.8216 ± 0.0006 Å
• α: 77.898 ± 0.004°
• β: 89.301 ± 0.004°
• γ: 76.601 ± 0.004°
• Cell volume: 522.4 ± 0.05 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No