Information card for entry 1502744

Structure parameters

• Formula: C20 H14 O
• Calculated formula: C20 H14 O
• SMILES: o1c(c2ccccc2c1c1ccccc1)c1ccccc1
• Title of publication: Toward designed singlet fission: electronic states and photophysics of 1,3-diphenylisobenzofuran.
• Authors of publication: Schwerin, Andrew F.; Johnson, Justin C.; Smith, Millicent B.; Sreearunothai, Paiboon; Popović, Duska; Cerný, Jirí; Havlas, Zdenek; Paci, Irina; Akdag, Akin; MacLeod, Matthew K.; Chen, Xudong; David, Donald E.; Ratner, Mark A.; Miller, John R.; Nozik, Arthur J.; Michl, Josef
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 3
• Pages of publication: 1457 - 1473
• a: 12.8954 ± 0.001 Å
• b: 5.5486 ± 0.0004 Å
• c: 20.0322 ± 0.0015 Å
• α: 90°
• β: 106.472 ± 0.002°
• γ: 90°
• Cell volume: 1374.51 ± 0.18 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No