Information card for entry 4518569

Structure parameters

• Chemical name: Bis(3,5-dimethylpyrazole-1-carbonyl)hydrazine + ethanol-toluene solvents
• Formula: C12 H16 N6 O2
• Calculated formula: C12 H16 N6 O2
• SMILES: O=C(n1nc(cc1C)C)NNC(=O)n1nc(cc1C)C
• Title of publication: New Reaction Products of Acetylacetone with Semicarbazide Derivatives
• Authors of publication: Glukhacheva, Vera S.; Il’yasov, Sergey G.; Kazantsev, Igor V.; Shestakova, Elena O.; Il’yasov, Dmitri S.; Eltsov, Ilia V.; Nefedov, Andrey A.; Gatilov, Yuri V.
• Journal of publication: ACS Omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 8637 - 8645
• a: 32.0854 ± 0.0018 Å
• b: 16.6338 ± 0.0007 Å
• c: 18.7396 ± 0.0011 Å
• α: 90°
• β: 106.521 ± 0.002°
• γ: 90°
• Cell volume: 9588.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1097
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.2211
• Weighted residual factors for all reflections included in the refinement: 0.2908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No