Information card for entry 7222068

Structure parameters

• Formula: C22 H22 N2 O4
• Calculated formula: C22 H22 N2 O4
• SMILES: Oc1c(c(ccc1)O)C.n1c2c(ncc1)cccc2.Oc1cccc(O)c1C
• Title of publication: Combinatorial crystal synthesis of ternary solids based on 2-methylresorcinol
• Authors of publication: Mir, Niyaz A.; Dubey, Ritesh; Tothadi, Srinu; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 41
• Pages of publication: 7866
• a: 20.478 ± 0.004 Å
• b: 7.1225 ± 0.0013 Å
• c: 12.93 ± 0.003 Å
• α: 90°
• β: 94.578 ± 0.009°
• γ: 90°
• Cell volume: 1879.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No