Information card for entry 7215366

Structure parameters

• Formula: C54 H30 N3 O6 P3
• Calculated formula: C54 H30 N3 O6 P3
• SMILES: P12(Oc3cc4c5ccccc5c5c(c4cc3O1)cccc5)=NP1(Oc3c(O1)cc1c4c(c5c(cccc5)c1c3)cccc4)=NP1(Oc3cc4c5c(cccc5)c5c(cccc5)c4cc3O1)=N2
• Title of publication: Synthesis and crystal structure of tris(2,3-triphenylenedioxy)cyclotriphosphazene: a new clathration system
• Authors of publication: Reynes, Mathias; Dautel, Olivier J.; Virieux, David; Flot, David; Moreau, Joël J. E.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 6050
• a: 14.909 ± 0.002 Å
• b: 31.013 ± 0.004 Å
• c: 9.074 ± 0.001 Å
• α: 90°
• β: 102.12 ± 0.007°
• γ: 90°
• Cell volume: 4102.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.8726 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No