Information card for entry 2203392

Structure parameters

• Chemical name: 3,4-methylenedioxybenzaldehyde semicarbazone
• Formula: C9 H9 N3 O3
• Calculated formula: C9 H9 N3 O3
• SMILES: O=C(N)N\N=C\c1ccc2OCOc2c1
• Title of publication: The Schiff base 3,4-methylenedioxybenzaldehyde semicarbazone
• Authors of publication: Wang, Jin-Ling; Jia, Yong-Jin; Yu, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o662 - o663
• a: 17.698 ± 0.007 Å
• b: 4.475 ± 0.002 Å
• c: 12.084 ± 0.005 Å
• α: 90°
• β: 101.353 ± 0.006°
• γ: 90°
• Cell volume: 938.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes