Information card for entry 4504633

Structure parameters

• Chemical name: 1-dimethylammonium,8-dimethylaminonaphthalene cyanurate cyanuric acid dihydrate
• Formula: C20 H28 N8 O8
• Calculated formula: C20 H28 N8 O8
• SMILES: N(c1cccc2c1c([NH+](C)C)ccc2)(C)C.O=C1NC(=O)NC([O-])=N1.O=C1NC(=O)NC(=O)N1.O.O
• Title of publication: The Importance of Weak C−H···O Bonds and π···π Stacking Interactions in the Formation of Organic 1,8-Bis(dimethylamino)naphthalene Complexes withZ‘ > 1
• Authors of publication: Nichol, Gary S.; Clegg, William
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 451
• a: 11.793 ± 0.002 Å
• b: 14.279 ± 0.002 Å
• c: 15.905 ± 0.004 Å
• α: 105.711 ± 0.004°
• β: 105.035 ± 0.004°
• γ: 104.019 ± 0.003°
• Cell volume: 2345.1 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1381
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.6751 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No