Information card for entry 7709779

Structure parameters

• Common name: FOX-7-d4
• Chemical name: d4-diamino-dinitroethene
• Formula: C2 D4 N4 O4
• Calculated formula: C2 D4 N4 O4
• SMILES: O=N(=O)C(N(=O)=O)=C(N([2H])[2H])N([2H])[2H]
• Title of publication: Investigation of Deuterated FOX-7 – Changes in Structural Behavior and Energetic Characteristics after Deuteration at ambient conditions
• Authors of publication: Klapoetke, Thomas M.; Krumm, Burkhard; Lechner, Jasmin; Stierstorfer, Joerg
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 6.5238 ± 0.0013 Å
• b: 6.9618 ± 0.0008 Å
• c: 11.3592 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 515.91 ± 0.13 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No