Information card for entry 7040210

Structure parameters

• Chemical name: DPSe-MIDA
• Formula: C29 H28.5 B2 N3.5 O8 Se
• Calculated formula: C29 H28.5 B2 N3.5 O8 Se
• SMILES: [B]12(OC(=O)C[N]2(CC(=O)O1)C)c1ccc(c2[se]c(cc2)c2ccc(cc2)[B]23OC(=O)C[N]3(CC(=O)O2)C)cc1.N#CC.N#CC
• Title of publication: Permanently porous hydrogen-bonded frameworks of rod-like thiophenes, selenophenes, and tellurophenes capped with MIDA boronates.
• Authors of publication: Li, Peng-Fei; Qian, Chenxi; Lough, Alan J.; Ozin, Geoffrey A.; Seferos, Dwight S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9754 - 9757
• a: 12.4291 ± 0.0014 Å
• b: 12.52 ± 0.0016 Å
• c: 19.396 ± 0.002 Å
• α: 80.76 ± 0.004°
• β: 81.9 ± 0.003°
• γ: 86.065 ± 0.004°
• Cell volume: 2946.1 ± 0.6 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0875
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No