Information card for entry 2104945

Structure parameters

• Chemical name: bis(para-flourobenzoic acid).(hexamethylenetetramine)
• Formula: C20 H22 F2 N4 O4
• Calculated formula: C20 H22 F2 N4 O4
• SMILES: C1N2CN3CN1CN(C2)C3.c1(ccc(cc1)F)C(=O)O.c1(ccc(cc1)F)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: 6.1529 ± 0.0001 Å
• b: 26.9424 ± 0.0006 Å
• c: 11.8758 ± 0.0003 Å
• α: 90°
• β: 100.553 ± 0.001°
• γ: 90°
• Cell volume: 1935.4 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes