Information card for entry 4506616

Structure parameters

• Common name: HMX - 2-picoline-N-oxide
• Chemical name: 1,3,5,7-tetranitro-1,3,5,7-tetraza-cyclooctane - 2-picoline-N-oxide
• Formula: C16 H22 N10 O10
• Calculated formula: C16 H22 N10 O10
• SMILES: C1N(N(=O)=O)CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O.c1(ccccn1=O)C.c1(ccccn1=O)C
• 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: 6.0611 ± 0.0016 Å
• b: 7.818 ± 0.002 Å
• c: 12.154 ± 0.003 Å
• α: 71.604 ± 0.013°
• β: 80.885 ± 0.014°
• γ: 86.334 ± 0.014°
• Cell volume: 539.5 ± 0.2 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 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: 0.2651
• Residual factor for significantly intense reflections: 0.1541
• Weighted residual factors for significantly intense reflections: 0.3597
• Weighted residual factors for all reflections included in the refinement: 0.449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Duplicate of: 4506304
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No