Information card for entry 1511820

Structure parameters

• Chemical name: Exalite 400E
• Formula: C50 H70 Na2 O14 S2
• Calculated formula: C50 H70 Na2 O14 S2
• SMILES: [Na+].[O-]S(=O)(=O)CCCOc1ccc2c3ccc(c4ccc5c6ccc(cc6C(c5c4)(CCC)CCC)OCCCS(=O)(=O)[O-])cc3C(c2c1)(CCC)CCC.[Na+].C(CO)O.C(CO)O.C(CO)O
• Title of publication: Systematic Molecular Design ofp-Phenylene Lasing Properties
• Authors of publication: Merz, Tyler A.; Waddell, Paul G.; Cole, Jacqueline M.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 16
• Pages of publication: 8429
• a: 12.824 ± 0.004 Å
• b: 16.877 ± 0.005 Å
• c: 25.494 ± 0.007 Å
• α: 103.863 ± 0.004°
• β: 91.782 ± 0.003°
• γ: 108.619 ± 0.003°
• Cell volume: 5042 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.2559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No