Information card for entry 7200700

Structure parameters

• Formula: C16 H14 N2 O4
• Calculated formula: C16 H14 N2 O4
• SMILES: C(=O)(/C=C/C(=O)O)O.c1cccc(/C=C/c2ccccn2)n1
• Title of publication: Concomitant [2 + 2] cycloaddition solid state reactions from co-crystals self-assembled via mechanochemistry
• Authors of publication: Avendaño, Carlos; Briceño, Alexander
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 408
• a: 22.911 ± 0.011 Å
• b: 3.9313 ± 0.0015 Å
• c: 18.607 ± 0.009 Å
• α: 90°
• β: 119.067 ± 0.01°
• γ: 90°
• Cell volume: 1464.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No