Information card for entry 7128890

Structure parameters

• Formula: C64 H71 K2 N2 O2 P2
• Calculated formula: C64 H71 K2 N2 O2 P2
• SMILES: N1([C]N(C(=C1C)C)C)C.[O-]P(c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)P([O-])c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[K+].[K+].c1ccccc1.c1ccccc1
• 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: 13.406 ± 0.003 Å
• b: 14.783 ± 0.003 Å
• c: 30.449 ± 0.006 Å
• α: 99.67 ± 0.03°
• β: 102.51 ± 0.03°
• γ: 96.47 ± 0.03°
• Cell volume: 5737 ± 2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1286
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No