Information card for entry 2243860

Structure parameters

• Chemical name: Dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate
• Formula: C14 H12.448 N4 O7.224
• Calculated formula: C14 H12 N4 O7.224
• Title of publication: Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate
• Authors of publication: Atioğlu, Zeliha; Akkurt, Mehmet; Mammadova, Gunay Z.; Huseynov, Fatali E.; Hajiyeva, Sevinj R.; Shamilov, Nazim T.; Bhattarai, Ajaya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 7
• Pages of publication: 759 - 764
• a: 24.2097 ± 0.0011 Å
• b: 12.6311 ± 0.0006 Å
• c: 10.4022 ± 0.0005 Å
• α: 90°
• β: 113.133 ± 0.002°
• γ: 90°
• Cell volume: 2925.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes