Information card for entry 7212272

Structure parameters

• Formula: C12 H8 N4 O3
• Calculated formula: C12 H8 N4 O3
• SMILES: c1cc(c2nnc(c3ccn(cc3)=O)o2)ccn1=O
• Title of publication: Co-crystallization of oxadiazole-bridged pyridyl-N-oxide building modules with R-aromatics (R = ‒OH, ‒NH2 and ‒COOH)
• Authors of publication: Hou, Gui-Ge; Ma, Jian-Ping; Wang, Le; Wang, Ping; Dong, Yu-Bin; Huang, Ru-Qi
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4287
• a: 5.542 ± 0.0017 Å
• b: 12.465 ± 0.004 Å
• c: 16.069 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1110.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No