Information card for entry 4321821

Structure parameters

• Common name: \5-Cyclodiphosphazanes
• Formula: C40 H37 Br Cl8 N3 O7 P3
• Calculated formula: C40 H37 Br Cl8 N3 O7 P3
• SMILES: P12(N(P3(N1CC)(N(P(Oc1c(cccc1C)C)Oc1c(cccc1C)C)CC)Oc1c(c(c(c(c1O3)Cl)Cl)Cl)Cl)CC)(Oc1c(c(c(c(c1O2)Cl)Cl)Cl)Cl)Oc1ccc(cc1)Br
• Title of publication: Oxidative Addition of Tetrachloro-1,2-benzoquinone to λ3-Cyclotriphosphazanes. An Unusual Ring Contraction-Rearrangement
• Authors of publication: Natesan Thirupathi; Setharampattu S. Krishnamurthy; Munirathinam Nethaji
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 1093 - 1098
• a: 11.027 ± 0.001 Å
• b: 14.226 ± 0.004 Å
• c: 16.143 ± 0.002 Å
• α: 87.19 ± 0.02°
• β: 73.42 ± 0.01°
• γ: 80.47 ± 0.01°
• Cell volume: 2393.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1929
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections: 0.1934
• Weighted residual factors for significantly intense reflections: 0.1369
• Goodness-of-fit parameter for all reflections: 1.13
• Goodness-of-fit parameter for significantly intense reflections: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No