Information card for entry 4035961

Structure parameters

• Formula: C16 H16 N2
• Calculated formula: C16 H16 N2
• SMILES: N(c1cccc2cccc(n3cccc3)c12)(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: 25.511 ± 0.006 Å
• b: 25.511 ± 0.006 Å
• c: 8.04 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5233 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No