Information card for entry 7062400

Structure parameters

• Formula: C57 H70 F2 N13 P3
• Calculated formula: C57 H70 F2 N13 P3
• SMILES: P12(=NP(=NP(=N1)(N1CCN(CC1)c1ccccc1)N1CCN(CC1)c1ccccc1)(N1CCN(CC1)c1ccccc1)N1CCN(CC1)c1ccccc1)N(Cc1ccc(F)cc1)CCCN2Cc1ccc(F)cc1
• Title of publication: Phosphorus–nitrogen compounds: part 70. Syntheses of tetraaminomono/bis(4-fluorobenzyl)spiro(N/N)cyclotriphosphazenes: structural characterization, Hirshfeld surface analysis and comparative evaluation of esterase activities of hCA I and hCA II isoenzymes
• Authors of publication: Okumuş, Aytuğ; Elmas, Gamze; Binici, Arzu; Tunca, Ekrem; Hökelek, Tuncer; Kılıç, Zeynel
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 18
• Pages of publication: 8578 - 8588
• a: 9.7817 ± 0.0004 Å
• b: 16.5352 ± 0.0005 Å
• c: 18.3684 ± 0.0006 Å
• α: 70.249 ± 0.002°
• β: 76.527 ± 0.003°
• γ: 82.934 ± 0.004°
• Cell volume: 2716.03 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No