Information card for entry 2006186

Structure parameters

• Chemical name: methylhexamethylenetetramine fluoride tetrahydrate
• Formula: C7 H23 F N4 O4
• Calculated formula: C7 H23 F N4 O4
• SMILES: [N+]12(CN3CN(CN(C3)C1)C2)C.O.[F-].O.O.O
• Title of publication: Methylhexamethylenetetramine Fluoride Tetrahydrate, MeHMTAF.4H~2~O
• Authors of publication: Nightingale, David J.; Cronin, Leroy; Clark, James H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 789 - 791
• a: 9.854 ± 0.004 Å
• b: 6.352 ± 0.004 Å
• c: 19.372 ± 0.006 Å
• α: 90°
• β: 90.52 ± 0.03°
• γ: 90°
• Cell volume: 1212.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2852
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections: 0.2541
• Weighted residual factors for significantly intense reflections: 0.1769
• Goodness-of-fit parameter for all reflections: 0.993
• Goodness-of-fit parameter for significantly intense reflections: 1.301
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No