Information card for entry 2012439

Structure parameters

• Chemical name: Hexamethylenetetramine-4-hydroxy-3-methoxybenzaldehyde
• Formula: C14 H20 N4 O3
• Calculated formula: C14 H20 N4 O3
• SMILES: N12CN3CN(C2)CN(C1)C3.O=Cc1ccc(O)c(OC)c1
• Title of publication: A 1:1 adduct of hexamethylenetetramine and 4-hydroxy-3-methoxybenzaldehyde
• Authors of publication: Usman, Anwar; Chantrapromma, Suchada; Fun, Hoong-Kun; Poh, Bo-Long; Karalai, Chatchanok
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o48 - o50
• a: 27.1214 ± 0.0003 Å
• b: 7.1327 ± 0.0001 Å
• c: 7.4776 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1446.53 ± 0.03 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes