Information card for entry 4024258

Structure parameters

• Formula: C106 H104 O27 P6
• Calculated formula: C106 H104 O27 P6
• SMILES: c1(c(cc2c(c1)c1cc(OP(=O)(c3ccc(cc3)OC)c3ccc(cc3)OC)c(cc1c1c2cc(c(c1)OP(=O)(c1ccc(cc1)OC)c1ccc(cc1)OC)OP(=O)(c1ccc(cc1)OC)c1ccc(cc1)OC)OP(=O)(c1ccc(cc1)OC)c1ccc(cc1)OC)OP(=O)(c1ccc(cc1)OC)c1ccc(cc1)OC)OP(=O)(c1ccc(cc1)OC)c1ccc(cc1)OC.C(C)OCC.O.O
• Title of publication: Polyphosphorylated Triphenylenes: Synthesis, Crystal Structure, and Selective Catechol Recognition
• Authors of publication: Cécile Givelet; Bernard Tinant; Luc Van Meervelt; Thierry Buffeteau; Nathalie Marchand-Geneste; Brigitte Bibal
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 652 - 659
• a: 25.4815 ± 0.0008 Å
• b: 21.1342 ± 0.0008 Å
• c: 19.4278 ± 0.0007 Å
• α: 90°
• β: 111.556 ± 0.003°
• γ: 90°
• Cell volume: 9730.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No