Information card for entry 2201221

Structure parameters

• Common name: 4,8,9,10-Tetraphenyl-1,3-diazaadamantan-6-one
• Chemical name: 4,8,9,10-Tetraphenyl-1,3-diazaadamantan-6-one
• Formula: C32 H28 N2 O
• Calculated formula: C32 H28 N2 O
• SMILES: O=C1C2[C@@H](N3CN([C@@H](C1[C@H]3c1ccccc1)c1ccccc1)[C@H]2c1ccccc1)c1ccccc1
• Title of publication: 4,8,9,10-Tetraphenyl-1,3-diazaadamantan-6-one
• Authors of publication: M. Subha Nandhini; R. V. Krishnakumar; T. Narasimhamurthy; V. Vijayakumar; M. Sundaravadivelu; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o675 - o677
• a: 11.7347 ± 0.0014 Å
• b: 11.6976 ± 0.0013 Å
• c: 17.6391 ± 0.0014 Å
• α: 90°
• β: 94.32 ± 0.01°
• γ: 90°
• Cell volume: 2414.4 ± 0.4 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: 0.054
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes