Information card for entry 7107322

Structure parameters

• Chemical name: (adamantane-1-carboxylate-3,5,7-tricarboxylic acid)(hexamethylenetetraminium) Form I
• 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: 17.4903 ± 0.0004 Å
• b: 17.9055 ± 0.0004 Å
• c: 14.3635 ± 0.0004 Å
• α: 90°
• β: 112.635 ± 0.001°
• γ: 90°
• Cell volume: 4151.78 ± 0.18 ų
• 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No