Information card for entry 2207651

Structure parameters

• Chemical name: 2,6-Bis(4-aminophenyl)benzo[1,2-d:5,4-d']dioxazole 1-methylpyrrolidin-2-one trisolvate
• Formula: C35 H41 N7 O5
• Calculated formula: C35 H41 N7 O5
• SMILES: o1c(nc2c1cc1oc(nc1c2)c1ccc(N)cc1)c1ccc(N)cc1.O=C1N(C)CCC1.O=C1N(C)CCC1.O=C1N(CCC1)C
• Title of publication: 2,6-Bis(4-aminophenyl)benzo[1,2-<i>d</i>:5,4-<i>d</i>']dioxazole 1-methylpyrrolidin-2-one trisolvate
• Authors of publication: Zhao, Hui; Sun, Li-Ping; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4158 - o4159
• a: 7.586 ± 0.002 Å
• b: 12.525 ± 0.002 Å
• c: 17.627 ± 0.002 Å
• α: 94.92 ± 0.01°
• β: 92.88 ± 0.02°
• γ: 99.19 ± 0.01°
• Cell volume: 1643.7 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.129
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes