Information card for entry 2105960

Structure parameters

• Chemical name: sodium bis(4-nitrophenyl)phosphate
• Formula: C12 H8 N2 Na O8 P
• Calculated formula: C12 H8 N2 Na O8 P
• SMILES: P(=O)(Oc1ccc(N(=O)=O)cc1)(Oc1ccc(N(=O)=O)cc1)[O-].[Na+]
• Title of publication: Charge-density distribution in sodium bis(4-nitrophenyl)phosphate
• Authors of publication: Starynowicz, Przemysław; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 723 - 731
• a: 6.9661 ± 0.0016 Å
• b: 9.843 ± 0.003 Å
• c: 11.215 ± 0.003 Å
• α: 103.93 ± 0.03°
• β: 105.94 ± 0.03°
• γ: 106.35 ± 0.03°
• Cell volume: 666 ± 0.4 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 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: 0.019
• Residual factor for significantly intense reflections: 0.013
• Weighted residual factors for all reflections included in the refinement: 0.013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.459
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No