Information card for entry 4506612

Structure parameters

• Common name: HMX - 4-fluoroaniline
• Chemical name: 1,3,5,7-tetranitro-1,3,5,7-tetraza-cyclooctane - 4-fluoroaniline
• Formula: C10 H14 F N9 O8
• Calculated formula: C10 H14 F N9 O8
• SMILES: Fc1ccc(N)cc1.O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1
• 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: 7.7156 ± 0.0005 Å
• b: 11.2114 ± 0.0006 Å
• c: 18.5392 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1603.69 ± 0.17 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Duplicate of: 4506300
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No