Information card for entry 4113399

Structure parameters

• Formula: C36 H22 Cl4 N4 Na2 O4
• Calculated formula: C36 H22 Cl4 N4 Na2 O4
• SMILES: c1(ccc(Cl)c2c1nccc2)O.[Na+].n1c2c([O-])ccc(c2ccc1)Cl
• Title of publication: Elucidation of the Structure of a Highly Efficient Blue Electroluminescent Material
• Authors of publication: Annie J. Middleton; William J. Marshall; Nora S. Radu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 880 - 881
• a: 15.6269 ± 0.0011 Å
• b: 6.2166 ± 0.0004 Å
• c: 17.1546 ± 0.0012 Å
• α: 90 ± 0.01°
• β: 90.067 ± 0.001°
• γ: 90 ± 0.01°
• Cell volume: 1666.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No