Information card for entry 7119741

Structure parameters

• Common name: TpEDA
• Formula: C32 H48 N6 O10 S4
• Calculated formula: C32 H48 N6 O10 S4
• SMILES: C1(=O)C2=CNCCNC=C3C(=O)C4=CNCCNC=C1C(=O)C(=CNCCNC=C(C3=O)C4=O)C2=O.S(C)(C)=O.S(C)(=O)C.S(C)(C)=O.S(C)(C)=O
• Title of publication: Interplaying anions in a supramolecular metallohydrogel to form metal organic frameworks.
• Authors of publication: Karak, Suvendu; Kumar, Sushil; Bera, Saibal; Díaz, David Díaz; Banerjee, Subhrashis; Vanka, Kumar; Banerjee, Rahul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 26
• Pages of publication: 3705 - 3708
• a: 18.165 ± 0.003 Å
• b: 10.8543 ± 0.001 Å
• c: 20.384 ± 0.003 Å
• α: 90°
• β: 109.934 ± 0.017°
• γ: 90°
• Cell volume: 3778.3 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1434
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.2777
• Weighted residual factors for all reflections included in the refinement: 0.3271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No