Information card for entry 7052228

Structure parameters

• Formula: C33 H50 N3 O6 P S
• Calculated formula: C33 H50 N3 O6 P S
• SMILES: P12(OC(=NN1C(=O)OC(C)C)OC(C)C)(Oc1c(Sc3c(O2)c(cc(c3)C)C(C)(C)C)cc(cc1C(C)(C)C)C)NC(C)C
• Title of publication: Structurally diverse penta- and hexacoordinate phosphorus compounds from the reaction of diethyl or diisopropyl azodicarboxylates with phosphorus(iii) compounds
• Authors of publication: Kumar, K. V. P. Pavan; Kumar, N. Satish; Kumara Swamy, K. C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 717
• a: 11.9655 ± 0.0009 Å
• b: 22.0001 ± 0.0017 Å
• c: 13.987 ± 0.0011 Å
• α: 90°
• β: 94.257 ± 0.001°
• γ: 90°
• Cell volume: 3671.8 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No