Information card for entry 1515734

Structure parameters

• Formula: C19 H16 N2 O
• Calculated formula: C19 H16 N2 O
• SMILES: O=C([C@@](c1ccccc1)(C#N)C)[C@@](c1ccccc1)(C#N)C
• Title of publication: The synthesis and stereospecific solid-state photodecarbonylation of hexasubstituted meso- and d,l-ketones.
• Authors of publication: Shiraki, Saori; Natarajan, Arunkumar; Garcia-Garibay, Miguel A
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2011
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1480 - 1487
• a: 8.154 ± 0.002 Å
• b: 7.971 ± 0.002 Å
• c: 12.393 ± 0.003 Å
• α: 90°
• β: 104.93 ± 0.003°
• γ: 90°
• Cell volume: 778.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No