Information card for entry 2232923

Structure parameters

• Chemical name: 2-[(6-Nitro-1,3-benzodioxol-5-yl)methylidene]malononitrile
• Formula: C11 H5 N3 O4
• Calculated formula: C11 H5 N3 O4
• SMILES: C1Oc2c(cc(c(c2)N(=O)=O)C=C(C#N)C#N)O1
• Title of publication: 2-[(6-Nitro-1,3-benzodioxol-5-yl)methylidene]malononitrile
• Authors of publication: Karthikeyan, S.; Sethusankar, K.; Devaraj, Anthonisamy; Bakthadoss, Manickam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3469
• a: 7.0953 ± 0.0002 Å
• b: 8.8847 ± 0.0003 Å
• c: 9.2212 ± 0.0003 Å
• α: 84.47 ± 0.002°
• β: 67.634 ± 0.002°
• γ: 78.874 ± 0.002°
• Cell volume: 527.3 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1422
• 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