Information card for entry 2104946

Structure parameters

• Chemical name: bis(toluidine carboxylic acid).(hexamethylenetetramine)
• Formula: C22 H28 N4 O4
• Calculated formula: C22 H28 N4 O4
• SMILES: C1N2CN3CN1CN(C2)C3.c1(ccc(cc1)C)C(=O)O.c1(ccc(cc1)C)C(=O)O
• Title of publication: Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature
• Authors of publication: Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: 177 - 192
• a: 6.1754 ± 0.0018 Å
• b: 28.234 ± 0.007 Å
• c: 12.154 ± 0.003 Å
• α: 90°
• β: 99.869 ± 0.015°
• γ: 90°
• Cell volume: 2087.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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
• Residual factor for all reflections: 0.1952
• Residual factor for significantly intense reflections: 0.1209
• Weighted residual factors for significantly intense reflections: 0.3241
• Weighted residual factors for all reflections included in the refinement: 0.3664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes