Information card for entry 1529304

Structure parameters

• Formula: C9 H12 O3
• Calculated formula: C9 H12 O3
• SMILES: Oc1c(O)c(O)cc(c1)CCC
• Title of publication: Convergent reductive depolymerization of wood lignin to isolated phenol derivatives by metal-free catalytic hydrosilylation
• Authors of publication: Feghali, Elias; Carrot, Géraldine; Thuéry, Pierre; Genre, Caroline; Cantat, Thibault
• Journal of publication: Energy Environ. Sci.
• Year of publication: 2015
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 2734
• a: 9.0223 ± 0.0006 Å
• b: 35.5424 ± 0.0015 Å
• c: 9.3818 ± 0.0006 Å
• α: 90°
• β: 118.65 ± 0.003°
• γ: 90°
• Cell volume: 2640.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No