Information card for entry 4504634

Structure parameters

• Chemical name: 1-dimethylammonium,8-dimethylaminonaphthalene barbiturate methanol trisolvate
• Formula: C75 H100 N16 O15
• Calculated formula: C75 H100 N16 O15
• SMILES: O=C1NC(=O)NC([O-])=C1.[NH+](c1cccc2c1c(N(C)C)ccc2)(C)C.OC
• 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: 11.441 ± 0.0013 Å
• b: 24.191 ± 0.003 Å
• c: 27.218 ± 0.003 Å
• α: 90°
• β: 91.367 ± 0.0016°
• γ: 90°
• Cell volume: 7531 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0772
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.6751 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No