Information card for entry 1513171

Structure parameters

• Formula: C12 H2 N2 O
• Calculated formula: C11 H9 N3 O
• SMILES: ON=C(c1cccnc1)c1cccnc1
• Title of publication: A novel UV-MALDI-MS analytical approach for determination of halogenated phenyl-containing pesticides
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Ecotoxicology and Environmental Safety
• Year of publication: 2013
• Journal volume: 91
• Pages of publication: 86 - 95
• a: 10.5942 ± 0.001 Å
• b: 9.8494 ± 0.0013 Å
• c: 19.646 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2050 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1585
• Residual factor for significantly intense reflections: 0.1396
• Weighted residual factors for significantly intense reflections: 0.2466
• Weighted residual factors for all reflections included in the refinement: 0.251
• Goodness-of-fit parameter for all reflections included in the refinement: 2.575
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No