Information card for entry 7029101

Structure parameters

• Formula: C97 H56 Cl2 N3 O6 P3
• Calculated formula: C97 H56 Cl2 N3 O6 P3
• SMILES: C(Cl)Cl.c1(ccc2ccc3cccc4ccc1c2c34)OP1(=NP(=NP(=N1)(Oc1ccc2ccc3cccc4ccc1c2c34)Oc1ccc2ccc3cccc4ccc1c2c34)(Oc1ccc2ccc3cccc4ccc1c2c34)Oc1ccc2ccc3cccc4ccc1c2c34)Oc1ccc2ccc3cccc4ccc1c2c34
• Title of publication: Intramolecular excimer formation in hexakis(pyrenyloxy)cyclotriphosphazene: photophysical properties, crystal structure, and theoretical investigation.
• Authors of publication: Yeşilot, Serkan; Coşut, Bünyemin; Alidağı, Hüsnüye Ardıç; Hacıvelioğlu, Ferda; Ozpınar, Gül Altınbaş; Kılıç, Adem
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 9
• Pages of publication: 3428 - 3433
• a: 8.1849 ± 0.0002 Å
• b: 12.4435 ± 0.0003 Å
• c: 35.6604 ± 0.0008 Å
• α: 80.09 ± 0.001°
• β: 89.547 ± 0.002°
• γ: 75.642 ± 0.002°
• Cell volume: 3463.72 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1696
• Residual factor for significantly intense reflections: 0.1003
• Weighted residual factors for significantly intense reflections: 0.2762
• Weighted residual factors for all reflections included in the refinement: 0.3287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No