Information card for entry 2201353

Structure parameters

• Chemical name: 4,8,9,10-Tetraphenyl-1,3-diazaadamantan-6-one acetone solvate
• Formula: C67 H62 N4 O3
• Calculated formula: C67 H62 N4 O3
• SMILES: N12CN3[C@H](c4ccccc4)C(C(=O)C([C@@H]1c1ccccc1)[C@@H]3c1ccccc1)[C@H]2c1ccccc1.CC(=O)C
• Title of publication: 4,8,9,10-Tetraphenyl-1,3-diazaadamantan-6-one acetone hemisolvate
• Authors of publication: Subha Nandhini, M.; Krishnakumar, R. V.; Narasimhamurthy, T.; Vijayakumar, V.; Sundaravadivelu, M.; Natarajan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1210 - o1212
• a: 12.6087 ± 0.0014 Å
• b: 13.7214 ± 0.0012 Å
• c: 17.056 ± 0.002 Å
• α: 92.76 ± 0.01°
• β: 103.57 ± 0.01°
• γ: 111.6 ± 0.01°
• Cell volume: 2637.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes