Information card for entry 2231642

Structure parameters

• Chemical name: 3,4,6,7,8,9-hexahydro-2<i>H</i>- pyrimido[1,2-<i>a</i>]pyrimidin-1-ium [1,3-bis(<i>tert</i>- butyldimethylsilyloxy)-1,3-bis(pyridin-2-yl)propan-2-ylidene]nitronate acetonitrile monosolvate
• Formula: C34 H57 N7 O4 Si2
• Calculated formula: C34 H57 N7 O4 Si2
• SMILES: [Si](O[C@H](c1ncccc1)C(=N([O-])=O)[C@H](O[Si](C)(C)C(C)(C)C)c1ncccc1)(C)(C)C(C)(C)C.N1CCCN2CCC[NH+]=C12.C(#N)C.[Si](O[C@@H](c1ncccc1)C(=N([O-])=O)[C@@H](O[Si](C)(C)C(C)(C)C)c1ncccc1)(C)(C)C(C)(C)C.N1CCCN2CCC[NH+]=C12.C(#N)C
• Title of publication: A hydrogen-bridged adduct 3,4,6,7,8,9-hexahydro-2<i>H</i>-pyrimido[1,2-<i>a</i>]pyrimidin-1-ium [1,3-bis(<i>tert</i>-butyldimethylsilyloxy)-1,3-bis(pyridin-2-yl)propan-2-ylidene]nitronate acetonitrile monosolvate
• Authors of publication: Schulz, Martin; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2396
• a: 9.4335 ± 0.0008 Å
• b: 11.1149 ± 0.0009 Å
• c: 19.4529 ± 0.0014 Å
• α: 103.062 ± 0.004°
• β: 98.098 ± 0.004°
• γ: 95.197 ± 0.005°
• Cell volume: 1951.2 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1814
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes