Information card for entry 4339692

Structure parameters

• Chemical name: 6,6-Dichloro-bis{3-propyl-3,4-dihydro-spiro[1,3,2-benzoxazaphosphorine} [2(lambda)**5,4(lambda)**5,6(lambda)**5][1,3,5,2,4,6]triazatriphosphorine
• Formula: C20 H26 Cl2 N5 O2 P3
• Calculated formula: C20 H26 Cl2 N5 O2 P3
• SMILES: ClP1(Cl)=NP2(Oc3ccccc3CN2CCC)=NP2(Oc3ccccc3CN2CCC)=N1
• Title of publication: Phosphorus-nitrogen compounds. 14. Synthesis, stereogenism, and structural investigations of novel n/o spirocyclic phosphazene derivatives.
• Authors of publication: Ilter, Elif Ece; Asmafiliz, Nuran; Kiliç, Zeynel; Isiklan, Muhammet; Hökelek, Tuncer; Caylak, Nagihan; Sahin, Ertan
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 9931 - 9944
• a: 9.311 ± 0.005 Å
• b: 22.628 ± 0.005 Å
• c: 12.208 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.111 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2539.6 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1307
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1991
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No