Information card for entry 2312318

Structure parameters

• Formula: C18 H10 Cl2 N2 O4
• Calculated formula: C18 H10 Cl2 N2 O4
• Title of publication: Quantifying weak interactions in ferroelectric and paraelectric phases of phenazine and chloroanilic acid co-crystal using experimental and theoretical electron densities.
• Authors of publication: Anil Kumar, G. N.; Hathwar, Venkatesha R.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 6
• a: 12.4202 ± 0.0003 Å
• b: 3.7916 ± 0.0001 Å
• c: 16.915 ± 0.004 Å
• α: 90°
• β: 107.792 ± 0.008°
• γ: 90°
• Cell volume: 758.47 ± 0.18 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.2496 Å
• Diffraction radiation type: Synchrotron,monochromatic
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes