Information card for entry 7128888

Structure parameters

• Formula: C31 H37 N2 O P
• Calculated formula: C31 H37 N2 O P
• SMILES: P(=O)(=C1N(C(=C(N1C)C)C)C)c1c(c2c(C)cc(cc2C)C)cccc1c1c(C)cc(cc1C)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: 8.057 ± 0.0006 Å
• b: 14.0475 ± 0.0013 Å
• c: 12.2644 ± 0.0009 Å
• α: 90°
• β: 95.457 ± 0.006°
• γ: 90°
• Cell volume: 1381.8 ± 0.19 ų
• Cell temperature: 298.16 ± 0.1 K
• Ambient diffraction temperature: 298.16 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No