Information card for entry 1518393

Structure parameters

• Formula: C20 H17 Br2 N3 O2 S2
• Calculated formula: C20 H17 Br2 N3 O2 S2
• SMILES: Brc1sc(cc1)c1nnc(c2c1C(=O)N(C2=O)CCCCCC)c1sc(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: 8.1594 ± 0.0005 Å
• b: 9.3272 ± 0.0006 Å
• c: 14.0726 ± 0.0009 Å
• α: 78.521 ± 0.002°
• β: 89.373 ± 0.002°
• γ: 81.245 ± 0.002°
• Cell volume: 1037.13 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No