Information card for entry 7025860

Structure parameters

• Formula: C18 H12 N2 O2
• Calculated formula: C18 H12 N2 O2
• SMILES: N(=O)(=O)c1c(n2c3ccccc3c3ccccc23)cccc1
• 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: 14.333 ± 0.009 Å
• b: 25.751 ± 0.016 Å
• c: 7.859 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2901 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No