Information card for entry 7025864

Structure parameters

• Formula: C14 H11 N3 O2
• Calculated formula: C14 H11 N3 O2
• SMILES: n1(c(nc2ccccc12)C)c1ccccc1N(=O)=O
• 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: 7.7474 ± 0.0016 Å
• b: 8.2529 ± 0.0018 Å
• c: 10.23 ± 0.002 Å
• α: 86.58 ± 0.003°
• β: 82.2 ± 0.003°
• γ: 71.914 ± 0.003°
• Cell volume: 615.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No