Information card for entry 1543567

Structure parameters

• Formula: C16 H16 Cl6 N6 O4 P4
• Calculated formula: C16 H16 Cl6 N6 O4 P4
• SMILES: P1(=NP(=NP(=NP(=N1)(Cl)Cl)(Nc1ccc2OCCOc2c1)Cl)(Cl)Cl)(Nc1ccc2OCCOc2c1)Cl
• Title of publication: Investigation of nucleophilic substitution pathway for the reactions of 1,4-benzodioxan-6-amine with chlorocyclophosphazenes
• Authors of publication: Hanife Ibisoglu; Serap Besli; Fatma Yuksel; Ilker Un; Adem Kilic
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2014
• Pages of publication: 216 - 226
• a: 8.5036 ± 0.0001 Å
• b: 27.3073 ± 0.0004 Å
• c: 10.9003 ± 0.0002 Å
• α: 90°
• β: 90.878 ± 0.001°
• γ: 90°
• Cell volume: 2530.87 ± 0.07 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 2 K
• Number of distinct elements: 6
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No