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Information card for entry 4500979
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Coordinates | 4500979.cif |
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Original paper (by DOI) | HTML |
Chemical name | phenanthridinium maleate |
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Formula | C17 H13 N O4 |
Calculated formula | C17 H13 N O4 |
SMILES | [O-]C(=O)/C=C\C(=O)O.[nH+]1c2c(c3c(c1)cccc3)cccc2 |
Title of publication | Neutral and Ionic Supramolecular Complexes of Phenanthridine and Some Common Dicarboxylic Acids: Hydrogen Bond and Melting Point Considerations |
Authors of publication | Orola, Liana; Veidis, Mikelis V.; Mutikainen, Ilpo; Sarcevica, Inese |
Journal of publication | Crystal Growth & Design |
Year of publication | 2011 |
Journal volume | 11 |
Journal issue | 9 |
Pages of publication | 4009 |
a | 5.712 ± 0.001 Å |
b | 8.131 ± 0.002 Å |
c | 14.943 ± 0.003 Å |
α | 90° |
β | 93.42 ± 0.03° |
γ | 90° |
Cell volume | 692.8 ± 0.3 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0452 |
Residual factor for significantly intense reflections | 0.0342 |
Weighted residual factors for all reflections | 0.0891 |
Weighted residual factors for significantly intense reflections | 0.0851 |
Weighted residual factors for all reflections included in the refinement | 0.0829 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0103 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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