Information card for entry 7018780

Structure parameters

• Formula: C32 H22 N6 O8
• Calculated formula: C32 H22 N6 O8
• SMILES: n1ccccc1.o1c2nc(oc3c(oc4nc(oc5c1cccc5C(=O)O)cnc4)cccc3C(=O)O)cnc2.n1ccccc1
• Title of publication: Carboxylic acid functionalized ortho-linked oxacalix[2]benzene[2]pyrazine: synthesis, structure, hydrogen bond and metal directed self-assembly.
• Authors of publication: Kong, Ling-Wei; Ma, Ming-Liang; Wu, Liang-Chun; Zhao, Xiao-Li; Guo, Fang; Jiang, Biao; Wen, Ke
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 5625 - 5633
• a: 15.8522 ± 0.0006 Å
• b: 12.9196 ± 0.0005 Å
• c: 14.5605 ± 0.0005 Å
• α: 90°
• β: 95.99 ± 0.001°
• γ: 90°
• Cell volume: 2965.77 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No