Information card for entry 7247376

Structure parameters

• Formula: C8 H8 N4 O4
• Calculated formula: C8 H8 N4 O4
• Title of publication: A co-crystal of heterobicyclic isomers as a product of the cyclocondensation reaction of 3,4-diaminofurazan with diethyl-2-oxosuccinate
• Authors of publication: Romanenko, Galina V.; Fokin, Sergey V.; Tolstikov, Svyatoslav E.; Letyagin, Gleb A.; Ovcharenko, Victor I.; Strizhenko, Kirill V.; Sheremetev, Aleksei B.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 38
• Pages of publication: 5413 - 5419
• a: 4.9852 ± 0.0003 Å
• b: 9.8017 ± 0.0006 Å
• c: 10.6338 ± 0.0007 Å
• α: 67.729 ± 0.004°
• β: 86.664 ± 0.004°
• γ: 83.011 ± 0.004°
• Cell volume: 477.23 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No