Information card for entry 1557871

Structure parameters

• Formula: C26 H25 Cl2 N O4
• Calculated formula: C26 H25 Cl2 N O4
• SMILES: Clc1ccc(N(c2c(cc(C(C)(C)C)cc2C(=O)OC)C(=O)OC)c2ccc(Cl)cc2)cc1
• 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: 18.383 ± 0.0016 Å
• b: 13.3271 ± 0.0012 Å
• c: 20.1022 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4924.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No