Information card for entry 7051949

Structure parameters

• Formula: C70 H62 Br6 O12
• Calculated formula: C70 H62 Br6 O12
• SMILES: Brc1cc2c(c(Cc3c(OC(=O)C)c(Cc4c(OC(=O)C)c(Cc5c(OC(=O)C)c(Cc6c(OC(=O)C)c(Cc7c(OC(=O)C)c(C2)cc(Br)c7)cc(Br)c6)cc(Br)c5)cc(Br)c4)cc(Br)c3)c1)OC(=O)C.c1(cc(C)ccc1)C.c1(cc(ccc1)C)C
• Title of publication: Self-organised nano-arrays of p-phosphonic acid functionalised higher order calixarenes
• Authors of publication: Clark, Thomas E.; Makha, Mohamed; Sobolev, Alexandre N.; Su, Dian; Rohrs, Henry; Gross, Michael L.; Atwood, Jerry L.; Raston, Colin L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 1478
• a: 11.347 ± 0.002 Å
• b: 12.878 ± 0.002 Å
• c: 13.849 ± 0.002 Å
• α: 112.802 ± 0.002°
• β: 98.427 ± 0.002°
• γ: 110.792 ± 0.002°
• Cell volume: 1646.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No