Information card for entry 2103115

Structure parameters

• Formula: C40 H38 Cl2 N5 P3
• Calculated formula: C40 H38 Cl2 N5 P3
• SMILES: C(c1ccccc1)N(Cc1ccccc1)P1(=NP(=NP(c2ccccc2)(c2ccccc2)=N1)(N(Cc1ccccc1)Cc1ccccc1)Cl)Cl
• Title of publication: Structural investigations of phosphorus‒nitrogen compounds. 4. Steric and electronic effects in dibenzylamino derivatives of hexachlorocyclotriphosphazatriene and 4,4,6,6-tetrachloro-2,2-diphenylcyclotriphosphazatriene
• Authors of publication: Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Uslu, Aylin
• Journal of publication: Acta Crystallographica, Section B: Structural Science
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: 545 - 552
• a: 10.281 ± 0.0001 Å
• b: 21.0219 ± 0.0003 Å
• c: 17.3783 ± 0.0002 Å
• α: 90°
• β: 99.047 ± 0.001°
• γ: 90°
• Cell volume: 3709.18 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No