Information card for entry 7206936

Structure parameters

• Formula: C24 H22 N4 O4
• Calculated formula: C24 H22 N4 O4
• SMILES: c1(c(c(c2ccncc2)c[nH]1)C(=O)OCC)c1c(c(c[nH]1)c1ccncc1)C(=O)OCC
• Title of publication: Some thoughts about the single crystal growth of small molecules
• Authors of publication: Spingler, Bernhard; Schnidrig, Stephan; Todorova, Tonya; Wild, Ferdinand
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 751
• a: 9.3329 ± 0.0002 Å
• b: 12.7049 ± 0.0003 Å
• c: 9.1195 ± 0.0002 Å
• α: 90°
• β: 98.085 ± 0.002°
• γ: 90°
• Cell volume: 1070.58 ± 0.04 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No