Information card for entry 2212774

Structure parameters

• Chemical name: 1,3-Bis(6-methyl-2-pyridylimino)-2,3-dihydro-1H-isoindoline
• Formula: C20 H17 N5
• Calculated formula: C20 H17 N5
• SMILES: n1c(C)cccc1N=C1NC(=Nc2nc(ccc2)C)c2c1cccc2
• Title of publication: 1,3-Bis(6-methyl-2-pyridylimino)-2,3-dihydro-1<i>H</i>-isoindoline
• Authors of publication: Hao, Yao-Zong; Xu, Ying; Wei, Xue-Hong; Tong, Hong-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1549 - o1550
• a: 17.148 ± 0.006 Å
• b: 18.399 ± 0.006 Å
• c: 10.847 ± 0.004 Å
• α: 90°
• β: 96.606 ± 0.005°
• γ: 90°
• Cell volume: 3400 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.1058
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes