Information card for entry 1518392

Structure parameters

• Formula: C20 H17 Br2 N3 O4
• Calculated formula: C20 H17 Br2 N3 O4
• SMILES: Brc1oc(cc1)c1nnc(c2c1C(=O)N(C2=O)CCCCCC)c1oc(Br)cc1
• Title of publication: Synthesis of ultrahighly electron-deficient pyrrolo[3,4-d]pyridazine-5,7-dione by inverse electron demand Diels-Alder reaction and its application as electrochromic materials.
• Authors of publication: Ye, Qun; Neo, Wei Teng; Cho, Ching Mui; Yang, Shuo Wang; Lin, Tingting; Zhou, Hui; Yan, Hong; Lu, Xuehong; Chi, Chunyan; Xu, Jianwei
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6386 - 6389
• a: 7.4179 ± 0.0004 Å
• b: 13.632 ± 0.0007 Å
• c: 19.6368 ± 0.001 Å
• α: 93.074 ± 0.002°
• β: 95.716 ± 0.002°
• γ: 95.691 ± 0.002°
• Cell volume: 1962.03 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No