Information card for entry 7025863

Structure parameters

• Formula: C15 H12 N2 O2
• Calculated formula: C15 H12 N2 O2
• SMILES: n1(cnc2ccccc12)c1ccccc1C(=O)OC
• Title of publication: Structural studies of some push-pull N-arylbenzazoles.
• Authors of publication: Crawford, Lynne A.; Ieva, Maria; McNab, Hamish; Parsons, Simon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 30
• Pages of publication: 7147 - 7152
• a: 7.1962 ± 0.0008 Å
• b: 7.8951 ± 0.0009 Å
• c: 22.354 ± 0.003 Å
• α: 90°
• β: 95.317 ± 0.002°
• γ: 90°
• Cell volume: 1264.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No