Information card for entry 7245173

Structure parameters

• Formula: C42 H30 N3 O12 P3
• Calculated formula: C42 H30 N3 O12 P3
• SMILES: c1(ccc(cc1)C=O)OP1(=NP(=NP(=N1)(Oc1ccc(cc1)C=O)Oc1ccc(cc1)C=O)(Oc1ccc(cc1)C=O)Oc1ccc(cc1)C=O)Oc1ccc(cc1)C=O
• Title of publication: Heterocyclic compounds bearing s-triazine and cyclotriphosphazene scaffolds: facile synthesis, hydrogen-bonded organic framework construction and fluorescent amine sensing
• Authors of publication: Lv, Mei-Xin; Jiang, Shan; Wang, Chen; Dong, Qi; Bai, Feng-Ying; Xing, Yong-Heng
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 7.9006 ± 0.0011 Å
• b: 14.2403 ± 0.0019 Å
• c: 35.402 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3983 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No