Information card for entry 7061825

Structure parameters

• Formula: C28 H24 N4 O4
• Calculated formula: C28 H24 N4 O4
• Title of publication: Molecular tiltation and supramolecular interactions induced uniaxial NTE and biaxial PTE in bis-imidazole-based co-crystals
• Authors of publication: Kumar, Sunil; Priyasha,; Das, Dinabandhu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 38
• Pages of publication: 18465 - 18470
• a: 6.5537 ± 0.0009 Å
• b: 18.802 ± 0.003 Å
• c: 10.3681 ± 0.0018 Å
• α: 90°
• β: 104.937 ± 0.006°
• γ: 90°
• Cell volume: 1234.4 ± 0.3 ų
• Cell temperature: 450 ± 2 K
• Ambient diffraction temperature: 450 ± 2 K
• Number of distinct elements: 4
• 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: 0.1036
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No