Information card for entry 1557873

Structure parameters

• Formula: C28 H31 N O6
• Calculated formula: C28 H31 N O6
• SMILES: O=C(OC)c1c(N(c2ccc(OC)cc2)c2ccc(OC)cc2)c(cc(c1)C(C)(C)C)C(=O)OC
• Title of publication: Synthesis and properties of hypervalent electron-rich pentacoordinate nitrogen compounds
• Authors of publication: Yan, Chenting; Takeshita, Masato; Nakatsuji, Jun-ya; Kurosaki, Akihiro; Sato, Kaoko; Shang, Rong; Nakamoto, Masaaki; Yamamoto, Yohsuke; Adachi, Yohei; Furukawa, Ko; Kishi, Ryohei; Nakano, Masayoshi
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 5082 - 5088
• a: 10.3036 ± 0.0006 Å
• b: 18.9257 ± 0.0011 Å
• c: 13.0352 ± 0.0007 Å
• α: 90°
• β: 94.843 ± 0.002°
• γ: 90°
• Cell volume: 2532.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 0.597
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No