Information card for entry 1565904

Structure parameters

• Common name: Pyrenopyrrole momoanion
• Formula: C48 H28 N5 P
• Calculated formula: C48 H28 N5 P
• SMILES: c1ccc2ccc3cccc4c5c(c1c2c34)c(c([n-]5)C(=C(C#N)C#N)C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Facile Synthesis of Ambient Stable Pyreno[4,5-b]pyrrole Monoanion and Pyreno[4,5-b:9,10-b’]dipyrrole Dianion: From Serendipity to Design
• Authors of publication: Kumar, sharvan; Yoshida, Kohshi; Hattori, Yusuke; Higashino, Tomohiro; Imahori, Hiroshi; Seki, Shu
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 11.934 ± 0.002 Å
• b: 13.207 ± 0.002 Å
• c: 14.026 ± 0.003 Å
• α: 117.428 ± 0.008°
• β: 103.381 ± 0.01°
• γ: 100.452 ± 0.016°
• Cell volume: 1799.6 ± 0.6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0927
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No