Information card for entry 1519640

Structure parameters

• Chemical name: sodium 1,4,2-diazaphospholidine-3,5-dionide
• Formula: C34 H50 N2 Na O4 P
• Calculated formula: C34 H50 N2 Na O4 P
• SMILES: C1(=O)N(c2c(C(C)C)cccc2C(C)C)P=C(N1c1c(cccc1C(C)C)C(C)C)[O-].[Na]([O]1CCCC1)[O]1CCCC1
• Title of publication: Cyclo-oligomerization of isocyanates with Na(PH2) or Na(OCP) as “P−” anion sources
• Authors of publication: Heift, Dominikus; Benkő, Zoltán; Grützmacher, Hansjörg; Jupp, Andrew R.; Goicoechea, Jose M.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 4017
• a: 10.6728 ± 0.0003 Å
• b: 15.0865 ± 0.0004 Å
• c: 21.8147 ± 0.0006 Å
• α: 90°
• β: 93.643 ± 0.003°
• γ: 90°
• Cell volume: 3505.4 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1386
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No