Information card for entry 2005255

Structure parameters

• Chemical name: Dicyano[4-benzoyl-5,5-dimethyl-2-phenyl-1-azacyclopenta-1,3-diene-1-ium-1-yl] methanide
• Formula: C22 H17 N3 O
• Calculated formula: C22 H17 N3 O
• SMILES: O=C(c1ccccc1)C1=CC(=N(C1(C)C)=C(C#N)C#N)c1ccccc1
• Title of publication: Dicyano(7,7-dimethyl-2,5-di-<i>p</i>-tolyl-3,4-diazabicyclo[4.1.0]hepta-2,4-dien-3-ium-3-yl)methanide and (4-Benzoyl-5,5-dimethyl-2-phenyl-1-azacyclopenta-1,3-dien-1-ium-1-yl)dicyanomethanide, Two Stable Azomethine Ylides
• Authors of publication: Breu, J.; Range, K.-J.; Riebel, P.; Weber, A.; Sauer, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2053 - 2056
• a: 8.978 ± 0.001 Å
• b: 9.367 ± 0.001 Å
• c: 12.043 ± 0.002 Å
• α: 76.54 ± 0.01°
• β: 76.58 ± 0.01°
• γ: 63.662 ± 0.009°
• Cell volume: 873 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.0652
• Goodness-of-fit parameter for all reflections: 0.839
• Goodness-of-fit parameter for significantly intense reflections: 0.969
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No