Information card for entry 7216896

Structure parameters

• Formula: C14 H14 N2 O
• Calculated formula: C14 H14 N2 O
• SMILES: Oc1cc(c(N=Nc2ccc(cc2)C)cc1)C
• Title of publication: The synthesis and structural characterisation of some azo-containing phosphine chalcogenides and comparison to non-phosphorus-containing analogues
• Authors of publication: Alder, Mark J.; Bates, Vanessa M.; Cross, Wendy I.; Flower, Kevin R.; Pritchard, Robin G.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 20
• Pages of publication: 2669
• a: 5.809 ± 0.004 Å
• b: 18.173 ± 0.007 Å
• c: 11.54 ± 0.005 Å
• α: 90°
• β: 96.99 ± 0.04°
• γ: 90°
• Cell volume: 1209.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No