Information card for entry 7060538

Structure parameters

• Formula: C33 H22 N5 O5 P3
• Calculated formula: C33 H22 N5 O5 P3
• SMILES: P12(Oc3c(cccc3)c3ccccc3O1)=NP1(Oc3c(c4c(O1)cccc4)cccc3)=NP1(Oc3ccccc3c3n1ncc3)=N2
• Title of publication: ESIPT on/off switching and crystallization-enhanced emission properties of new design phenol-pyrazole modified cyclotriphosphazenes
• Authors of publication: Mutlu Balcı, Ceylan; Tümay, Süreyya Oğuz; Beşli, Serap
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 8492 - 8505
• a: 12.254 ± 0.003 Å
• b: 42.772 ± 0.013 Å
• c: 7.706 ± 0.0019 Å
• α: 90°
• β: 121.915 ± 0.019°
• γ: 90°
• Cell volume: 3428.4 ± 1.7 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1953
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No