Information card for entry 4025860

Structure parameters

• Chemical name: 4,10,24-Trinitro-25,26,27,28-tetrapropoxythiacalix[4]arene 1,3-alternate
• Formula: C36 H37 N3 O10 S4
• Calculated formula: C36 H37 N3 O10 S4
• SMILES: S1c2c(N(=O)=O)ccc(Sc3c(OCCC)c(Sc4c(OCCC)c(Sc5ccc(N(=O)=O)c1c5OCCC)c(N(=O)=O)cc4)ccc3)c2OCCC
• Title of publication: Meta Nitration of Thiacalixarenes
• Authors of publication: Ondrej Kundrat; Jan Kroupa; Stanislav Böhm; Jan Budka; Vaclav Eigner; Pavel Lhotak
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8372 - 8375
• a: 10.6284 ± 0.001 Å
• b: 18.8101 ± 0.0013 Å
• c: 19.028 ± 0.0013 Å
• α: 85.971 ± 0.006°
• β: 83.455 ± 0.007°
• γ: 89.366 ± 0.007°
• Cell volume: 3770 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.1297
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections: 0.2453
• Weighted residual factors for significantly intense reflections: 0.2096
• Weighted residual factors for all reflections included in the refinement: 0.2453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No