Information card for entry 2242265

Structure parameters

• Chemical name: Hexamethyl 4,4',4'',4''',4'''',4'''''-[(1,3,5,2λ^5^,4λ^5^,6λ^5^-triazatriphosphinine-2,2,4,4,6,6-hexayl)hexakis(oxy)]hexabenzoate
• Formula: C48 H42 N3 O18 P3
• Calculated formula: C48 H42 N3 O18 P3
• SMILES: c1(ccc(cc1)C(=O)OC)OP1(=NP(=NP(=N1)(Oc1ccc(cc1)C(=O)OC)Oc1ccc(cc1)C(=O)OC)(Oc1ccc(cc1)C(=O)OC)Oc1ccc(cc1)C(=O)OC)Oc1ccc(cc1)C(=O)OC
• Title of publication: Crystal structure of hexamethyl 4,4',4'',4''',4'''',4'''''-[(1,3,5,2λ^5^,4λ^5^,6λ^5^-triazatriphosphinine-2,2,4,4,6,6-hexayl)hexakis(oxy)]hexabenzoate
• Authors of publication: Zhu, Jing; Hou, Guo Hui; Li, Qian; Zheng, Fu Wei; Wei, Hong Liang; Chu, Hui Juan; Wang, Gang; He, Juan; Qu, Ling Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1252 - 1254
• a: 11.4012 ± 0.0004 Å
• b: 13.8443 ± 0.0005 Å
• c: 17.0264 ± 0.0008 Å
• α: 99.134 ± 0.003°
• β: 95.917 ± 0.003°
• γ: 103.941 ± 0.003°
• Cell volume: 2547.07 ± 0.18 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes