Information card for entry 1546538

Structure parameters

• Formula: C22 H28 O4
• Calculated formula: C22 H28 O4
• Title of publication: Through-Space or Through-Bond? The Important Role of Cofaciality in Orbital Reordering and Its Implications for Hole (De)stabilization in Polychromophoric Assemblies
• Authors of publication: Ivanov, Maxim V.; Wadumethrige, Shriya H.; Wang, Denan; Rathore, Rajendra
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 29
• Pages of publication: 15639
• a: 28.9533 ± 0.0018 Å
• b: 12.1295 ± 0.0005 Å
• c: 24.9285 ± 0.0015 Å
• α: 90°
• β: 113.233 ± 0.007°
• γ: 90°
• Cell volume: 8044.7 ± 0.9 ų
• Cell temperature: 100.1 ± 0.14 K
• Ambient diffraction temperature: 100.1 ± 0.14 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No