Information card for entry 7243450

Structure parameters

• Formula: C78 H87 O6 P3
• Calculated formula: C78 H87 O6 P3
• SMILES: P1(P(P1c1c(COc2c(cc(cc2C)C)C)cccc1COc1c(cc(cc1C)C)C)c1c(cccc1COc1c(cc(cc1C)C)C)COc1c(cc(cc1C)C)C)c1c(COc2c(cc(cc2C)C)C)cccc1COc1c(cc(cc1C)C)C
• Title of publication: Trimerization and cyclization of reactive P-functionalities confined within OCO pincers
• Authors of publication: Chinen, Beatrice L.; Hyvl, Jakub; Brayton, Daniel F.; Riek, Matthew M.; Yoshida, Wesley Y.; Chapp, Timothy W.; Rheingold, Arnold L.; Cain, Matthew F.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 46
• Pages of publication: 28602 - 28613
• a: 10.515 ± 0.005 Å
• b: 15.037 ± 0.008 Å
• c: 22.719 ± 0.011 Å
• α: 100.8 ± 0.03°
• β: 94.78 ± 0.02°
• γ: 103.351 ± 0.019°
• Cell volume: 3403 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No