Information card for entry 1511822

Structure parameters

• Chemical name: Exalite 416
• Formula: C52 H54 O2
• Calculated formula: C52 H54 O2
• SMILES: O(c1ccc(c2ccc3c(C(c4cc(c5ccc6c(C(c7c6ccc(c6ccc(OC)cc6)c7)(CCC)CCC)c5)ccc34)(CCC)CCC)c2)cc1)C
• 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: 15.938 ± 0.003 Å
• b: 11.092 ± 0.002 Å
• c: 23.495 ± 0.005 Å
• α: 90 ± 0.005°
• β: 104.583 ± 0.003°
• γ: 90 ± 0.003°
• Cell volume: 4019.7 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No