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Information card for entry 7212494
Preview
Coordinates | 7212494.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | phenylethylammonium diphenylacetate diphenylacetic acid |
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Formula | C36 H35 N O4 |
Calculated formula | C36 H35 N O4 |
SMILES | O=C([O-])C(c1ccccc1)c1ccccc1.O=C(O)C(c1ccccc1)c1ccccc1.[NH3+]CCc1ccccc1 |
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 | 28.1285 ± 0.0003 Å |
b | 10.8367 ± 0.0001 Å |
c | 9.7154 ± 0.0001 Å |
α | 90° |
β | 97.1 ± 0.001° |
γ | 90° |
Cell volume | 2938.74 ± 0.05 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0527 |
Residual factor for significantly intense reflections | 0.0375 |
Weighted residual factors for significantly intense reflections | 0.0889 |
Weighted residual factors for all reflections included in the refinement | 0.0982 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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