Information card for entry 1516472

Structure parameters

• Formula: C20 H14 O
• Calculated formula: C20 H14 O
• SMILES: o1c(c2ccccc2)c2c(c1c1ccccc1)cccc2
• Title of publication: Two Thin Film Polymorphs of the Singlet Fission Compound 1,3-Diphenylisobenzofuran
• Authors of publication: Ryerson, Joseph L.; Schrauben, Joel N.; Ferguson, Andrew J.; Sahoo, Subash Chandra; Naumov, Panče; Havlas, Zdenĕk; Michl, Josef; Nozik, Arthur J.; Johnson, Justin C.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 23
• Pages of publication: 12121
• a: 5.584 ± 0.004 Å
• b: 12.995 ± 0.008 Å
• c: 19.423 ± 0.012 Å
• α: 90°
• β: 93.534 ± 0.015°
• γ: 90°
• Cell volume: 1406.7 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No