Information card for entry 2005254

Structure parameters

• Chemical name: Dicyano[7,7-dimethyl-2,5-di-p-tolyl-3,4-diazabicyclo[4.1.0] hept-2,4-diene-3-ium-3-yl]methanide
• Formula: C24 H22 N4
• Calculated formula: C24 H22 N4
• SMILES: N#CC(=N1N=C([C@@H]2C(C)(C)[C@@H]2C=1c1ccc(cc1)C)c1ccc(cc1)C)C#N.N#CC(=N1N=C([C@H]2C(C)(C)[C@H]2C=1c1ccc(cc1)C)c1ccc(cc1)C)C#N
• 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: 9.364 ± 0.001 Å
• b: 10.457 ± 0.001 Å
• c: 11.311 ± 0.002 Å
• α: 71.47 ± 0.01°
• β: 76.13 ± 0.01°
• γ: 75.27 ± 0.01°
• Cell volume: 1000.3 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.144
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections: 0.1442
• Weighted residual factors for significantly intense reflections: 0.0947
• Goodness-of-fit parameter for all reflections: 0.97
• Goodness-of-fit parameter for significantly intense reflections: 1.392
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No