Information card for entry 1514664

Structure parameters

• Formula: C15 H12 O
• Calculated formula: C15 H12 O
• SMILES: C(=O)/C(=C/c1ccccc1)c1ccccc1
• Title of publication: Rhodium-catalyzed hydroformylation of alkynes employing a self-assembling ligand system
• Authors of publication: Agabekov, Vladislav; Seiche, Wolfgang; Breit, Bernhard
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 2418
• a: 5.8262 ± 0.0002 Å
• b: 21.4617 ± 0.0013 Å
• c: 9.2279 ± 0.0004 Å
• α: 90°
• β: 95.017 ± 0.003°
• γ: 90°
• Cell volume: 1149.44 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No