Information card for entry 7212265

Structure parameters

• Formula: C19 H14 N4 O6
• Calculated formula: C19 H14 N4 O6
• SMILES: c1cc(ccn1=O)c1nnc(c2ccn(cc2)=O)o1.C(=O)(c1cccc(c1)O)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: 30.724 ± 0.015 Å
• b: 7.369 ± 0.004 Å
• c: 20.92 ± 0.01 Å
• α: 90°
• β: 131.282 ± 0.006°
• γ: 90°
• Cell volume: 3559 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No