Information card for entry 7202404

Structure parameters

• Common name: (benzylammonium)(m-iodobenzoate)
• Chemical name: (benzylammonium)(m-iodobenzoate)
• Formula: C14 H14 I N O2
• Calculated formula: C14 H14 I N O2
• SMILES: c1(cc(ccc1)I)C(=O)[O-].c1(ccccc1)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: 14.689 ± 0.003 Å
• b: 10.544 ± 0.002 Å
• c: 8.6613 ± 0.0017 Å
• α: 90°
• β: 91.03 ± 0.03°
• γ: 90°
• Cell volume: 1341.3 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No