Information card for entry 1558909

Structure parameters

• Common name: bicyclic guanidinium/nitronate salt
• Formula: C14 H20 N4 O2
• Calculated formula: C14 H2 N4 O2
• SMILES: O=N(=O)Cc1ccccc1.N12CCCNC1NCCC2
• Title of publication: Nitroalkanes in C‒C Bond Forming Reactions: a Crystal Structure of a Complex of a Guanidine Catalyst and a Nitroalkane Substrate
• Authors of publication: van Aken, Eddie; Wynberg, Hans; van Bolhuis, Fre
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1993
• Journal volume: 47
• Pages of publication: 122 - 124
• a: 10.338 ± 0.002 Å
• b: 10.627 ± 0.002 Å
• c: 13.232 ± 0.003 Å
• α: 90°
• β: 93.95 ± 0.02°
• γ: 90°
• Cell volume: 1450.2 ± 0.5 ų
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No