Information card for entry 2006223

Structure parameters

• Chemical name: 2,5-diaziridinyl-3-phenylquinone
• Formula: C16 H14 N2 O2
• Calculated formula: C16 H14 N2 O2
• SMILES: O=C1C(=C(C(=O)C(=C1)N1CC1)c1ccccc1)N1CC1
• Title of publication: 2,5-Diaziridinyl-3-phenyl-<i>p</i>-benzoquinone
• Authors of publication: Hargreaves, Rob H. J.; Mayalarp, Stephen P.; Butler, John; Lee, Moses; Pennington, William T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 749 - 751
• a: 5.0997 ± 0.0009 Å
• b: 9.174 ± 0.001 Å
• c: 28.375 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1327.5 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections: 0.1226
• Weighted residual factors for significantly intense reflections: 0.1094
• Goodness-of-fit parameter for all reflections: 0.861
• Goodness-of-fit parameter for significantly intense reflections: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No