Information card for entry 7045873

Structure parameters

• Formula: C27 H34 N2 Na O4 P
• Calculated formula: C27 H34 N2 Na O4 P
• SMILES: c1([O-])c(nnc(p1)c1ccccc1)c1ccccc1.[Na+].C1OCCC1.C1OCCC1.C1OCCC1
• Title of publication: A substituent-tolerant synthetic approach to N/P-"loaded" heteroarenes.
• Authors of publication: Polezhaev, Alexander V.; Beagan, Daniel M.; Cabelof, Alyssa C.; Chen, Chun-Hsing; Caulton, Kenneth G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 17
• Pages of publication: 5938 - 5942
• a: 15.7808 ± 0.0006 Å
• b: 12.1309 ± 0.0005 Å
• c: 27.9536 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5351.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections: 0.1889
• Weighted residual factors for significantly intense reflections: 0.1848
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9967
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No