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Information card for entry 7212486
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Coordinates | 7212486.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | ammonium benzoate |
---|---|
Formula | C7 H9 N O2 |
Calculated formula | C7 H9 N O2 |
SMILES | [NH4+].O=C([O-])c1ccccc1 |
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 | 6.9446 ± 0.0019 Å |
b | 7.0471 ± 0.0019 Å |
c | 30.246 ± 0.008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1480.2 ± 0.7 Å3 |
Cell temperature | 99 ± 2 K |
Ambient diffraction temperature | 99 ± 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 | 0.0518 |
Residual factor for significantly intense reflections | 0.0404 |
Weighted residual factors for significantly intense reflections | 0.1291 |
Weighted residual factors for all reflections included in the refinement | 0.1485 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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