Information card for entry 7129085

Structure parameters

• Chemical name: PN-TPN
• Formula: C32 H24 N P
• Calculated formula: C32 H24 N P
• SMILES: N1(P(C(=C(c2ccccc2)c2ccccc12)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: PN-doped tetraphenylnaphthalene: A straightforward synthetic strategy analogous to BN-annulation
• Authors of publication: Park, Jupil; Kim, So Jung; Kwon, Hansol; Jin, Eunji; Yoon, Kihwan; Kim, HyunHo; Shadman, Sahar; Choe, Wonyoung; Kim, Joonghan; Park, Young S.
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 9.453 ± 0.0019 Å
• b: 10.884 ± 0.002 Å
• c: 13.043 ± 0.003 Å
• α: 104.06 ± 0.03°
• β: 110.34 ± 0.03°
• γ: 96.49 ± 0.03°
• Cell volume: 1191.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0959
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No