Information card for entry 7061130

Structure parameters

• Formula: C30 H30 N4
• Calculated formula: C30 H30 N4
• SMILES: n1(c2c3c(N(C)C)cccc3ccc2cc1c1n(c2c(c1)ccc1cccc(N(C)C)c21)C)C
• Title of publication: A new family of 1,4-diaryl-1,3-butadiynes based on the “proton sponge”: synthesis, electronic and chemical properties
• Authors of publication: Filatova, Ekaterina A.; Tsybulin, Semyon V.; Rybin, Dmitry A.; Ozeryanskii, Valery A.; Gulevskaya, Anna V.; Pozharskii, Alexander F.; Borodkin, Gennady S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1829 - 1838
• a: 15.949 ± 0.0002 Å
• b: 15.4462 ± 0.0002 Å
• c: 19.0718 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4698.37 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No