Information card for entry 4506615

Structure parameters

• Common name: HMX - 1,4-piperazinedicarboxaldehyde
• Chemical name: 1,3,5,7-tetranitro-1,3,5,7-tetraza-cyclooctane - 1,4-piperazinedicarboxaldehyde
• Formula: C10 H18 N10 O10
• Calculated formula: C10 H18 N10 O10
• SMILES: O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1.O=CN1CCN(C=O)CC1
• Title of publication: Cocrystals of 1,3,5,7-Tetranitro-1,3,5,7-tetrazacyclooctane (HMX)
• Authors of publication: Landenberger, Kira B.; Matzger, Adam J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 3603
• a: 13.8386 ± 0.0009 Å
• b: 6.4188 ± 0.0005 Å
• c: 20.7476 ± 0.0016 Å
• α: 90°
• β: 104.246 ± 0.007°
• γ: 90°
• Cell volume: 1786.3 ± 0.2 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 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: 0.1536
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2484
• Weighted residual factors for all reflections included in the refinement: 0.3361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Duplicate of: 4506303
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No