Information card for entry 7018781

Structure parameters

• Formula: C12 H11 N5 O4
• Calculated formula: C12 H11 N5 O4
• 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: 17.3714 ± 0.0007 Å
• b: 24.5657 ± 0.0006 Å
• c: 12.4327 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5305.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No