Information card for entry 4037036

Structure parameters

• Formula: C43 H48 B N7
• Calculated formula: C43 H48 B N7
• SMILES: [NH+]=1C2N(CCCN2CCC1)c1nc(N2C3=NCCCN3CCC2)ccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: (15)N NMR Spectroscopy, X-ray and Neutron Diffraction, Quantum-Chemical Calculations, and UV/vis-Spectrophotometric Titrations as Complementary Techniques for the Analysis of Pyridine-Supported Bicyclic Guanidine Superbases.
• Authors of publication: Schwamm, Ryan J.; Vianello, Robert; Maršavelski, Aleksandra; García, M Ángeles; Claramunt, Rosa M.; Alkorta, Ibon; Saame, Jaan; Leito, Ivo; Fitchett, Christopher M.; Edwards, Alison J.; Coles, Martyn P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7612 - 7625
• a: 10.4939 ± 0.0004 Å
• b: 10.7181 ± 0.0004 Å
• c: 17.7859 ± 0.0007 Å
• α: 97.607 ± 0.003°
• β: 99.959 ± 0.003°
• γ: 113.378 ± 0.004°
• Cell volume: 1763.31 ± 0.14 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 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: 0.0423
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No