Information card for entry 7025207

Structure parameters

• Common name: Phosphazene 3 with no inclusion
• Formula: C24 H27 N6 O3 P3
• Calculated formula: C24 H27 N6 O3 P3
• SMILES: C1[C@@H](c2ccccc2)NP2(=NP3(=NP4(=N2)N[C@@H](CO4)c2ccccc2)N[C@@H](CO3)c2ccccc2)O1
• Title of publication: Synthesis and inclusion behavior of cyclotriphosphazene molecules with asymmetric spiro rings.
• Authors of publication: Lee, David K. Y.; Jackson, Anne-Martine S; Fushimi, Toshiki; Yennawar, Hemant; Allcock, Harry R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 22
• Pages of publication: 5341 - 5348
• a: 9.4582 ± 0.0008 Å
• b: 22.3485 ± 0.0018 Å
• c: 25.314 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5350.8 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0747
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No