Information card for entry 4506613

Structure parameters

• Common name: HMX - thieno[3,2-b]thiophene
• Chemical name: 1,3,5,7-tetranitro-1,3,5,7-tetraza-cyclooctane - thieno[3,2-b]thiophene
• Formula: C10 H12 N8 O8 S2
• Calculated formula: C10 H12 N8 O8 S2
• SMILES: C1N(N(=O)=O)CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O.c1cc2c(s1)ccs2
• 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: 11.1402 ± 0.0005 Å
• b: 19.1745 ± 0.0014 Å
• c: 7.6902 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1642.69 ± 0.15 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Duplicate of: 4506301
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No