Information card for entry 7104178

Structure parameters

• Formula: C14 H20 N2 Na O2 P
• Calculated formula: C14 H20 N2 Na O2 P
• SMILES: P1=Nc2ccccc2[N-]1.[Na+]([O]1CCCC1)[O]1CCCC1
• Title of publication: Benzo-1,3,2-diazaphospholide and benzo-1,3,2-diazaphospholium: an isoelectronic aromatic anion-cation pair.
• Authors of publication: Schmid, Dirk; Loscher, Sebastian; Gudat, Dietrich; Bubrin, Denis; Hartenbach, Ingo; Schleid, Thomas; Benko, Zoltán; Nyulászi, László
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 830 - 832
• a: 15.402 ± 0.004 Å
• b: 8.6206 ± 0.0015 Å
• c: 12.5 ± 0.003 Å
• α: 90°
• β: 97.22 ± 0.02°
• γ: 90°
• Cell volume: 1646.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No