Information card for entry 7212268

Structure parameters

• Formula: C18 H15 N4 O6.5
• Calculated formula: C18 H15 N4 O6.5
• SMILES: c1cc(ccn1=O)c1nnc(c2ccn(cc2)=O)o1.c1(cc(cc(c1)O)O)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: 11.449 ± 0.005 Å
• b: 7.804 ± 0.003 Å
• c: 38.548 ± 0.015 Å
• α: 90°
• β: 97.216 ± 0.006°
• γ: 90°
• Cell volume: 3417 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No