Information card for entry 7202407

Structure parameters

• Common name: ((4-pyridylamethyl)ammonium)(m-iodobenzoate)
• Chemical name: ((4-pyridylamethyl)ammonium)(m-iodobenzoate)
• Formula: C13 H13 I N2 O2
• Calculated formula: C13 H13 I N2 O2
• SMILES: c1(cc(ccc1)I)C(=O)[O-].c1(ccncc1)C[NH3+]
• Title of publication: Disruption of a robust supramolecular heterosynthon in achiral benzylammonium and (pyridylmethyl)ammonium m-iodobenzoate salts
• Authors of publication: Lemmerer, Andreas; Bourne, Susan A.; Fernandes, Manuel A.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 1750
• a: 6.5652 ± 0.0001 Å
• b: 17.7228 ± 0.0004 Å
• c: 11.8193 ± 0.0002 Å
• α: 90°
• β: 91.01 ± 0.001°
• γ: 90°
• Cell volume: 1375.01 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No