Information card for entry 7062071

Structure parameters

• Formula: C12 H14 O2
• Calculated formula: C12 H14 O2
• SMILES: OC(=O)/C=C\c1c(cc(cc1C)C)C
• Title of publication: Palladium incorporated MIL-101(Cr): a heterogeneous and reusable catalyst for the C–H functionalization of unactivated arenes
• Authors of publication: Sarkar, Fillip Kumar; Gajurel, Sushmita; Kyndiah, Lenida; Sarkar, Rajib; Devan, Rupesh S.; Pal, Amarta Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 48
• Pages of publication: 23102 - 23111
• a: 7.8281 ± 0.0003 Å
• b: 8.1444 ± 0.0004 Å
• c: 8.5668 ± 0.0004 Å
• α: 81.284 ± 0.002°
• β: 88.323 ± 0.001°
• γ: 85.455 ± 0.001°
• Cell volume: 538.09 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No