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Information card for entry 7107323
Preview
Coordinates | 7107323.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (adamantane-1-carboxylate-3,5,7-tricarboxylic acid)(hexamethylenetetraminium) Form II |
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Formula | C20 H28 N4 O8 |
Calculated formula | C20 H28 N4 O8 |
SMILES | C12(CC3(CC(CC(C3)(C1)C(=O)O)(C2)C(=O)O)C(=O)O)C(=O)[O-].C1[NH+]2CN3CN(CN1C3)C2 |
Title of publication | Supramolecular polymorphism of the 1 : 1 molecular salt (adamantane-1-carboxylate-3,5,7-tricarboxylic acid)(hexamethylenetetraminium). A 'failed' crystal engineering attempt |
Authors of publication | Andreas Lemmerer; Joel Bernstein; Mark A. Spackman |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 1883 |
a | 13.943 ± 0.0007 Å |
b | 11.9137 ± 0.0006 Å |
c | 25.0356 ± 0.0012 Å |
α | 90° |
β | 91.074 ± 0.004° |
γ | 90° |
Cell volume | 4158 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1858 |
Residual factor for significantly intense reflections | 0.0674 |
Weighted residual factors for significantly intense reflections | 0.1667 |
Weighted residual factors for all reflections included in the refinement | 0.2506 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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