Information card for entry 7060715

Structure parameters

• Formula: C16 H28 Cl2 F N6 O P3
• Calculated formula: C16 H28 Cl2 F N6 O P3
• SMILES: P12(OCCCN2Cc2ccc(F)cc2)=NP(Cl)(Cl)=NP(=N1)(NCCC)NCCC
• Title of publication: Phosphorus‒nitrogen compounds. Part 54. syntheses of chiral amino-4-fluorobenzyl-spiro(N/O)cyclotriphosphazenes: structural and stereogenic properties
• Authors of publication: Mutlu, Ömer Faruk; Binici, Arzu; Okumuş, Aytuğ; Elmas, Gamze; Çoşut, Bünyemin; Kılıç, Zeynel; Hökelek, Tuncer
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 27
• Pages of publication: 12178 - 12192
• a: 10.1879 ± 0.0003 Å
• b: 10.2669 ± 0.0003 Å
• c: 13.3549 ± 0.0004 Å
• α: 103.929 ± 0.003°
• β: 110.726 ± 0.003°
• γ: 100.441 ± 0.002°
• Cell volume: 1212.24 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No