Information card for entry 2200440

Structure parameters

• Chemical name: 4,8,9,10-Tetrakis(4-chlorophenyl)-1,3-diazaadamantan-6-one
• Formula: C32 H24 Cl4 N2 O
• Calculated formula: C32 H24 Cl4 N2 O
• SMILES: N12CN3[C@H](c4ccc(cc4)Cl)C([C@H]1c1ccc(cc1)Cl)C(=O)C([C@@H]2c1ccc(cc1)Cl)[C@@H]3c1ccc(cc1)Cl
• Title of publication: 4,8,9,10-Tetrakis(4-chlorophenyl)-1,3-diazaadamantan-6-one
• Authors of publication: Krishnakumar, R. V.; Subha Nandhini, M.; Vijayakumar, V.; Natarajan, S.; Sundaravadivelu, M.; Perumal, S.; Mostad, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: o860 - o862
• a: 6.818 ± 0.003 Å
• b: 13.288 ± 0.004 Å
• c: 30.67 ± 0.014 Å
• α: 90°
• β: 94.47 ± 0.03°
• γ: 90°
• Cell volume: 2770.2 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.102
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes