Information card for entry 7224132

Structure parameters

• Common name: 3phenyl diacid
• Chemical name: 2',5'-dihexyl-[1,1':4',1''-terphenyl]-4,4''-dicarboxylic acid
• Formula: C36 H50 O6 S2
• Calculated formula: C36 H50 O6 S2
• SMILES: C(=O)(c1ccc(c2cc(c(c3ccc(C(=O)O)cc3)cc2CCCCCC)CCCCCC)cc1)O.O=S(C)C.O=S(C)C
• Title of publication: Exploiting orientation-selective DEER: determining molecular structure in systems containing Cu(ii) centres.
• Authors of publication: Bowen, Alice M.; Jones, Michael W.; Lovett, Janet E.; Gaule, Thembanikosi G.; McPherson, Michael J.; Dilworth, Jonathan R.; Timmel, Christiane R.; Harmer, Jeffrey R.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 5981 - 5994
• a: 14.1458 ± 0.0004 Å
• b: 7.2193 ± 0.0002 Å
• c: 17.4712 ± 0.0004 Å
• α: 90°
• β: 98.5591 ± 0.0013°
• γ: 90°
• Cell volume: 1764.34 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.1267
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No