Information card for entry 7202374

Structure parameters

• Formula: C31 H34 B N3
• Calculated formula: C31 H34 B N3
• SMILES: C12=[NH+]CCCN1CCCN2.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A strategy for the propagation of hydrogen-bonding in bicyclic guanidinium salts
• Authors of publication: Khalaf, Majid S.; Oakley, Sarah H.; Coles, Martyn P.; Hitchcock, Peter B.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• a: 9.6479 ± 0.0001 Å
• b: 9.6479 ± 0.0001 Å
• c: 27.5887 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2568.01 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No