Information card for entry 7128889

Structure parameters

• Formula: C31 H37 N2 O2 P
• Calculated formula: C31 H37 N2 O2 P
• SMILES: P(=O)([O-])(c1n(c(c([n+]1C)C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Synthesis and reactivity of NHC-coordinated phosphinidene oxide.
• Authors of publication: Dhara, Debabrata; Pal, Pradeep Kumar; Dolai, Ramapada; Chrysochos, Nicolas; Rawat, Hemant; Elvers, Benedict J.; Krummenacher, Ivo; Braunschweig, Holger; Schulzke, Carola; Chandrasekhar, Vadapalli; Priyakumar, U. Deva; Jana, Anukul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 75
• Pages of publication: 9546 - 9549
• a: 14.0017 ± 0.001 Å
• b: 14.1141 ± 0.0008 Å
• c: 14.6959 ± 0.0011 Å
• α: 90°
• β: 109.903 ± 0.008°
• γ: 90°
• Cell volume: 2730.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1066
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No