Information card for entry 4035956

Structure parameters

• Formula: C18 H18 B F4 N
• Calculated formula: C18 H18 B F4 N
• SMILES: [B](F)(F)(F)[F-].[NH+](c1c2c(ccc1)cccc2c1ccccc1)(C)C
• Title of publication: Neutral Pyrrole Nitrogen Atom as a π- and Mixed n,π-Donor in Hydrogen Bonding.
• Authors of publication: Pozharskii, Alexander F.; Ozeryanskii, Valery A.; Filatova, Ekaterina A.; Dyablo, Olga V.; Pogosova, Olga G.; Borodkin, Gennady S.; Filarowski, Aleksander; Steglenko, Dmitriy V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 726 - 737
• a: 12.9334 ± 0.0013 Å
• b: 11.7951 ± 0.0012 Å
• c: 10.7132 ± 0.0011 Å
• α: 90°
• β: 100.176 ± 0.002°
• γ: 90°
• Cell volume: 1608.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1421
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No