Information card for entry 7212491

Structure parameters

• Common name: benzylammonium formate
• Formula: C8 H11 N O2
• Calculated formula: C8 H11 N O2
• SMILES: [O-]C=O.[NH3+]Cc1ccccc1
• Title of publication: Packing motifs in organic ammonium carboxylate salts: extension of the ring-stacking and ring-laddering concepts
• Authors of publication: Odendal, James A.; Bruce, Jocelyn C.; Koch, Klaus R.; Haynes, Delia A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2398
• a: 8.5689 ± 0.0015 Å
• b: 11.0491 ± 0.0019 Å
• c: 17.529 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1659.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No