Information card for entry 7218972

Structure parameters

• Formula: C18 H18 N2 O6
• Calculated formula: C18 H18 N2 O6
• SMILES: c1cc(ccc1C(=O)O)N(C)C.c1(ccc(cc1)N(=O)=O)/C=C/C(=O)O
• Title of publication: IR spectroscopy as a probe for C–H⋯X hydrogen bonded supramolecular synthons
• Authors of publication: Saha, Subhankar; Rajput, Lalit; Joseph, Sumy; Mishra, Manish Kumar; Ganguly, Somnath; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1273
• a: 8.781 ± 0.008 Å
• b: 9.08 ± 0.01 Å
• c: 11.641 ± 0.012 Å
• α: 86.17 ± 0.05°
• β: 69.02 ± 0.04°
• γ: 73.38 ± 0.04°
• Cell volume: 829.8 ± 1.5 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: 0.0825
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No