Information card for entry 7120701

Structure parameters

• Formula: C52 H42 I2 P2
• Calculated formula: C52 H42 I2 P2
• SMILES: c1(c2ccccc2c(c2c1cccc2)c1ccccc1[P+](C)(c1ccccc1)c1ccccc1)c1ccccc1[P+](C)(c1ccccc1)c1ccccc1.[I-].[I-]
• Title of publication: Copper-mediated phospha-annulation to attain water-soluble polycyclic luminophores
• Authors of publication: Belyaev, Andrey; Chen, Yi-Ting; Su, Shih-Hao; Tseng, Yu-Jui; Karttunen, Antti J.; Tunik, Sergey P.; Chou, Pi-Tai; Koshevoy, Igor O.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 25.6523 ± 0.0009 Å
• b: 12.2403 ± 0.0005 Å
• c: 13.5209 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4245.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No