Information card for entry 7210154

Structure parameters

• Formula: C22 H18 N2 O6
• Calculated formula: C22 H18 N2 O6
• SMILES: OC(=O)c1ccc(O)cc1.OC(=O)c1ccc(O)cc1.n1ccnc2c1cccc2
• Title of publication: Synthon identification in co-crystals and polymorphs with IR spectroscopy. Primary amides as a case study
• Authors of publication: Mukherjee, Arijit; Tothadi, Srinu; Chakraborty, Shaunak; Ganguly, Somnath; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 4640
• a: 6.9109 ± 0.0014 Å
• b: 12.289 ± 0.003 Å
• c: 12.647 ± 0.003 Å
• α: 112.713 ± 0.008°
• β: 93.424 ± 0.007°
• γ: 103.103 ± 0.007°
• Cell volume: 951.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No