Information card for entry 7060537

Structure parameters

• Formula: C42 H30 N7 O6 P3
• Calculated formula: C42 H30 N7 O6 P3
• SMILES: P1(=NP2(Oc3ccccc3c3ccccc3O2)=NP2(Oc3ccccc3c3ccccc3O2)=N1)(n1nc(cc1)c1ccccc1O)n1nc(cc1)c1ccccc1O
• 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: 16.884 ± 0.009 Å
• b: 11.505 ± 0.006 Å
• c: 19.587 ± 0.01 Å
• α: 90°
• β: 94.634 ± 0.009°
• γ: 90°
• Cell volume: 3792 ± 3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0862
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No