Information card for entry 7115145

Structure parameters

• Chemical name: 1,2,3-Trihydroxybenzene : hexamethylenetetramine
• Formula: C12 H18 N4 O3
• Calculated formula: C12 H18 N4 O3
• SMILES: c1(c(c(ccc1)O)O)O.C1N2CN3CN1CN(C2)C3
• Title of publication: Direct-space structure solution from laboratory powder diffraction data of an organic cocrystal: 1,2,3-trihydroxybenzene‒HMTA (1/1)
• Authors of publication: Tremayne, Maryjane; Glidewell, Christopher
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 24
• Pages of publication: 2425
• a: 10.7691 ± 0.0002 Å
• b: 7.0107 ± 0.0002 Å
• c: 16.7519 ± 0.0004 Å
• α: 90°
• β: 91.402 ± 0.002°
• γ: 90°
• Cell volume: 1264.37 ± 0.05 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Goodness-of-fit parameter for all reflections: 5.75
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: laboratory
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No