Information card for entry 2103473

Structure parameters

• Formula: C20 H26 Cl2 N3 O5 P3
• Calculated formula: C20 H26 Cl2 N3 O5 P3
• SMILES: C1COCCOCCOCCOP2(=NP(=NP(c3ccccc3)(c3ccccc3)=N2)(O1)Cl)Cl
• Title of publication: Structural investigations of phosphorus–nitrogen compounds. 5. Relationships between molecular parameters of 2,2-diphenyl-4,6-<i>cis</i>-oxytetra(ethyleneoxy)-4,6-<i>R</i>~2~-cyclotriphosphazatrienes (<i>R</i> = Cl, OCH~2~CF~3~, OPh, OMe, NHPh, NHBu^<i>t^</i>) and substituent basicity constants
• Authors of publication: Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: 1067 - 1073
• a: 17.618 ± 0.004 Å
• b: 8.1109 ± 0.0016 Å
• c: 19.284 ± 0.004 Å
• α: 90°
• β: 114.44 ± 0.03°
• γ: 90°
• Cell volume: 2508.7 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0614
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1023
• 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: Yes