Information card for entry 7037858

Structure parameters

• Formula: C38 H54 N2 O2 S2
• Calculated formula: C38 H54 N2 O2 S2
• SMILES: c1c2c3c(C(=S)N(C2=O)CCCCCCCCCCCC)ccc2c3c(c1)C(=S)N(C2=O)CCCCCCCCCCCC
• 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: 4.642 ± 0.0002 Å
• b: 46.2015 ± 0.0016 Å
• c: 7.8037 ± 0.0003 Å
• α: 90°
• β: 96.678 ± 0.003°
• γ: 90°
• Cell volume: 1662.28 ± 0.11 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No